Molecule SMILES: [NH3+]CCC1(CN1)C([O-])=O
Rotational constants A, B, C (GHz): 2.25593, 1.45155, 1.00009
Dipole moment mu (Debye): 7.6911
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1208.7128
Zero-point vibrational energy (Hartree): 0.160368
Internal energy at 0 K (Hartree): -456.347043
Internal energy at 298.15 K (Hartree): -456.338121
Enthalpy at 298.15 K (Hartree): -456.337177
Free energy at 298.15 K (Hartree): -456.381084
Heat capacity at 298.15 K (cal/mol K): 33.415
Atomization energy at 0 K (kcal/mol): -1765.542379657
Atomization energy at 298.15 K (kcal/mol): -1776.8293840401
Atomization enthalpy at 298.15 K (kcal/mol): -1787.4982920581
Atomization free energy at 298.15 K (kcal/mol): -1636.7762778391