Molecule SMILES: Cc1c([nH]cc1O)C
Rotational constants A, B, C (GHz): 3.22868, 1.94485, 1.23237
Dipole moment mu (Debye): 1.9823
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.1776
LUMO energy (Hartree): 0.0526
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 970.2415
Zero-point vibrational energy (Hartree): 0.1411
Internal energy at 0 K (Hartree): -363.905266
Internal energy at 298.15 K (Hartree): -363.896149
Enthalpy at 298.15 K (Hartree): -363.895205
Free energy at 298.15 K (Hartree): -363.939732
Heat capacity at 298.15 K (cal/mol K): 32.093
Atomization energy at 0 K (kcal/mol): -1677.794031133
Atomization energy at 298.15 K (kcal/mol): -1687.182193282
Atomization enthalpy at 298.15 K (kcal/mol): -1696.665736799
Atomization free energy at 298.15 K (kcal/mol): -1565.6713505221