Molecule SMILES: NC(=O)C1=CC2CC1O2
Rotational constants A, B, C (GHz): 3.81691, 1.21528, 1.06332
Dipole moment mu (Debye): 2.7229
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0438
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 1123.6765
Zero-point vibrational energy (Hartree): 0.125394
Internal energy at 0 K (Hartree): -437.867418
Internal energy at 298.15 K (Hartree): -437.859892
Enthalpy at 298.15 K (Hartree): -437.858948
Free energy at 298.15 K (Hartree): -437.899904
Heat capacity at 298.15 K (cal/mol K): 29.093
Atomization energy at 0 K (kcal/mol): -1613.862786704
Atomization energy at 298.15 K (kcal/mol): -1623.360762928
Atomization enthalpy at 298.15 K (kcal/mol): -1632.250682931
Atomization free energy at 298.15 K (kcal/mol): -1504.485457968