Molecule SMILES: [NH3+]CC1(CC([O-])=O)CN1
Rotational constants A, B, C (GHz): 2.71843, 1.14014, 0.91387
Dipole moment mu (Debye): 11.912
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.1888
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.1715
Electronic spatial extent r2 (Bohr^2): 1296.943
Zero-point vibrational energy (Hartree): 0.157728
Internal energy at 0 K (Hartree): -456.255467
Internal energy at 298.15 K (Hartree): -456.246192
Enthalpy at 298.15 K (Hartree): -456.245248
Free energy at 298.15 K (Hartree): -456.290019
Heat capacity at 298.15 K (cal/mol K): 34.371
Atomization energy at 0 K (kcal/mol): -1708.0776154731
Atomization energy at 298.15 K (kcal/mol): -1719.1431091791
Atomization enthalpy at 298.15 K (kcal/mol): -1729.8120171971
Atomization free energy at 298.15 K (kcal/mol): -1579.632170754