Molecule SMILES: [NH3+]C1(CCC([O-])=O)CC1
Rotational constants A, B, C (GHz): 2.84956, 1.09025, 1.05595
Dipole moment mu (Debye): 6.1692
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1251.9894
Zero-point vibrational energy (Hartree): 0.171535
Internal energy at 0 K (Hartree): -440.30815
Internal energy at 298.15 K (Hartree): -440.299112
Enthalpy at 298.15 K (Hartree): -440.298168
Free energy at 298.15 K (Hartree): -440.342035
Heat capacity at 298.15 K (cal/mol K): 34.575
Atomization energy at 0 K (kcal/mol): -1889.7408434641
Atomization energy at 298.15 K (kcal/mol): -1901.8442370561
Atomization enthalpy at 298.15 K (kcal/mol): -1913.1061410791
Atomization free energy at 298.15 K (kcal/mol): -1754.4994762751