Molecule SMILES: CCC1[NH2+]C1CC([O-])=O
Rotational constants A, B, C (GHz): 3.76308, 0.78733, 0.77097
Dipole moment mu (Debye): 6.0166
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1567.1099
Zero-point vibrational energy (Hartree): 0.170985
Internal energy at 0 K (Hartree): -440.307048
Internal energy at 298.15 K (Hartree): -440.297649
Enthalpy at 298.15 K (Hartree): -440.296704
Free energy at 298.15 K (Hartree): -440.342387
Heat capacity at 298.15 K (cal/mol K): 34.219
Atomization energy at 0 K (kcal/mol): -1889.0493285461
Atomization energy at 298.15 K (kcal/mol): -1900.9261913891
Atomization enthalpy at 298.15 K (kcal/mol): -1912.187467903
Atomization free energy at 298.15 K (kcal/mol): -1754.7203594431