Molecule SMILES: Cn1ccc(c1O)O
Rotational constants A, B, C (GHz): 3.46184, 2.03046, 1.2939
Dipole moment mu (Debye): 1.251
Isotropic polarizability alpha (Bohr^3): 64.02
HOMO energy (Hartree): -0.1719
LUMO energy (Hartree): 0.0568
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 899.1381
Zero-point vibrational energy (Hartree): 0.118208
Internal energy at 0 K (Hartree): -399.819234
Internal energy at 298.15 K (Hartree): -399.810911
Enthalpy at 298.15 K (Hartree): -399.809967
Free energy at 298.15 K (Hartree): -399.851941
Heat capacity at 298.15 K (cal/mol K): 29.949
Atomization energy at 0 K (kcal/mol): -1487.474943996
Atomization energy at 298.15 K (kcal/mol): -1495.583615294
Atomization enthalpy at 298.15 K (kcal/mol): -1503.881166801
Atomization free energy at 298.15 K (kcal/mol): -1387.363413154