Molecule SMILES: [NH3+]CC1(CC([O-])=O)CC1
Rotational constants A, B, C (GHz): 2.2147, 1.36891, 0.97737
Dipole moment mu (Debye): 6.1957
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1248.5398
Zero-point vibrational energy (Hartree): 0.172062
Internal energy at 0 K (Hartree): -440.307777
Internal energy at 298.15 K (Hartree): -440.298777
Enthalpy at 298.15 K (Hartree): -440.297832
Free energy at 298.15 K (Hartree): -440.341627
Heat capacity at 298.15 K (cal/mol K): 34.292
Atomization energy at 0 K (kcal/mol): -1889.5067826071
Atomization energy at 298.15 K (kcal/mol): -1901.6340215411
Atomization enthalpy at 298.15 K (kcal/mol): -1912.8952980551
Atomization free energy at 298.15 K (kcal/mol): -1754.2434526031