Molecule SMILES: CC1C([NH3+])C1(C)C([O-])=O
Rotational constants A, B, C (GHz): 2.39231, 1.18143, 1.14443
Dipole moment mu (Debye): 14.5344
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.1677
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.1367
Electronic spatial extent r2 (Bohr^2): 1225.0501
Zero-point vibrational energy (Hartree): 0.169
Internal energy at 0 K (Hartree): -440.234295
Internal energy at 298.15 K (Hartree): -440.223683
Enthalpy at 298.15 K (Hartree): -440.222739
Free energy at 298.15 K (Hartree): -440.270928
Heat capacity at 298.15 K (cal/mol K): 37.012
Atomization energy at 0 K (kcal/mol): -1843.3961662691
Atomization energy at 298.15 K (kcal/mol): -1854.5118606951
Atomization enthalpy at 298.15 K (kcal/mol): -1865.7737647181
Atomization free energy at 298.15 K (kcal/mol): -1709.8791938121