Molecule SMILES: Cc1cccc(c1O)O
Rotational constants A, B, C (GHz): 2.31132, 1.80517, 1.02003
Dipole moment mu (Debye): 2.6431
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2036
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1126.0329
Zero-point vibrational energy (Hartree): 0.136186
Internal energy at 0 K (Hartree): -421.904552
Internal energy at 298.15 K (Hartree): -421.896037
Enthalpy at 298.15 K (Hartree): -421.895093
Free energy at 298.15 K (Hartree): -421.937283
Heat capacity at 298.15 K (cal/mol K): 32.561
Atomization energy at 0 K (kcal/mol): -1785.7688772541
Atomization energy at 298.15 K (kcal/mol): -1795.53542733
Atomization enthalpy at 298.15 K (kcal/mol): -1805.018343338
Atomization free energy at 298.15 K (kcal/mol): -1670.167914256