Molecule SMILES: CC1C([NH3+])C1(N)C([O-])=O
Rotational constants A, B, C (GHz): 2.49122, 1.19565, 1.14335
Dipole moment mu (Debye): 5.4338
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1198.5324
Zero-point vibrational energy (Hartree): 0.15977
Internal energy at 0 K (Hartree): -456.366458
Internal energy at 298.15 K (Hartree): -456.356941
Enthalpy at 298.15 K (Hartree): -456.355997
Free energy at 298.15 K (Hartree): -456.400446
Heat capacity at 298.15 K (cal/mol K): 35.691
Atomization energy at 0 K (kcal/mol): -1777.7254668921
Atomization energy at 298.15 K (kcal/mol): -1788.6391034201
Atomization enthalpy at 298.15 K (kcal/mol): -1799.3080114381
Atomization free energy at 298.15 K (kcal/mol): -1648.9261070971