Molecule SMILES: CC1[NH2+]C1CCC([O-])=O
Rotational constants A, B, C (GHz): 2.99351, 1.0028, 0.90855
Dipole moment mu (Debye): 6.9517
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1359.2426
Zero-point vibrational energy (Hartree): 0.171153
Internal energy at 0 K (Hartree): -440.308285
Internal energy at 298.15 K (Hartree): -440.299088
Enthalpy at 298.15 K (Hartree): -440.298144
Free energy at 298.15 K (Hartree): -440.343195
Heat capacity at 298.15 K (cal/mol K): 33.912
Atomization energy at 0 K (kcal/mol): -1889.8255571791
Atomization energy at 298.15 K (kcal/mol): -1901.8291768401
Atomization enthalpy at 298.15 K (kcal/mol): -1913.091080863
Atomization free energy at 298.15 K (kcal/mol): -1755.2273867151