Molecule SMILES: [NH3+]CC1CC(O1)C([O-])=O
Rotational constants A, B, C (GHz): 3.7481, 0.79631, 0.72778
Dipole moment mu (Debye): 6.4666
Isotropic polarizability alpha (Bohr^3): 69.19
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1547.8865
Zero-point vibrational energy (Hartree): 0.146486
Internal energy at 0 K (Hartree): -476.207233
Internal energy at 298.15 K (Hartree): -476.197675
Enthalpy at 298.15 K (Hartree): -476.196731
Free energy at 298.15 K (Hartree): -476.243596
Heat capacity at 298.15 K (cal/mol K): 33.959
Atomization energy at 0 K (kcal/mol): -1690.0812848621
Atomization energy at 298.15 K (kcal/mol): -1700.0806407771
Atomization enthalpy at 298.15 K (kcal/mol): -1710.1565527901
Atomization free energy at 298.15 K (kcal/mol): -1569.5098230751