Molecule SMILES: Cc1c[nH]cc1O
Rotational constants A, B, C (GHz): 3.79082, 3.15201, 1.73965
Dipole moment mu (Debye): 1.7284
Isotropic polarizability alpha (Bohr^3): 59.45
HOMO energy (Hartree): -0.1843
LUMO energy (Hartree): 0.0539
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 695.8608
Zero-point vibrational energy (Hartree): 0.113814
Internal energy at 0 K (Hartree): -324.610229
Internal energy at 298.15 K (Hartree): -324.60306
Enthalpy at 298.15 K (Hartree): -324.602116
Free energy at 298.15 K (Hartree): -324.641094
Heat capacity at 298.15 K (cal/mol K): 26.093
Atomization energy at 0 K (kcal/mol): -1396.846329162
Atomization energy at 298.15 K (kcal/mol): -1404.7905931021
Atomization enthalpy at 298.15 K (kcal/mol): -1412.495776113
Atomization free energy at 298.15 K (kcal/mol): -1304.962068819