Molecule SMILES: Cn1ccc(=O)cc1O
Rotational constants A, B, C (GHz): 3.25479, 1.36657, 0.96831
Dipole moment mu (Debye): 6.2144
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): -0.0048
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1154.8551
Zero-point vibrational energy (Hartree): 0.125507
Internal energy at 0 K (Hartree): -437.944632
Internal energy at 298.15 K (Hartree): -437.936512
Enthalpy at 298.15 K (Hartree): -437.935568
Free energy at 298.15 K (Hartree): -437.977438
Heat capacity at 298.15 K (cal/mol K): 30.445
Atomization energy at 0 K (kcal/mol): -1662.3152666301
Atomization energy at 298.15 K (kcal/mol): -1671.440502508
Atomization enthalpy at 298.15 K (kcal/mol): -1680.330422511
Atomization free energy at 298.15 K (kcal/mol): -1553.138740774