Molecule SMILES: [NH3+]C1CC1CCC([O-])=O
Rotational constants A, B, C (GHz): 2.75491, 1.11896, 0.9592
Dipole moment mu (Debye): 6.5406
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1287.2235
Zero-point vibrational energy (Hartree): 0.171833
Internal energy at 0 K (Hartree): -440.303514
Internal energy at 298.15 K (Hartree): -440.294506
Enthalpy at 298.15 K (Hartree): -440.293562
Free energy at 298.15 K (Hartree): -440.337835
Heat capacity at 298.15 K (cal/mol K): 34.08
Atomization energy at 0 K (kcal/mol): -1886.8317117401
Atomization energy at 298.15 K (kcal/mol): -1898.9539306021
Atomization enthalpy at 298.15 K (kcal/mol): -1910.2158346251
Atomization free energy at 298.15 K (kcal/mol): -1751.8639384751