Molecule SMILES: Cn1cc(c(c1)O)O
Rotational constants A, B, C (GHz): 3.89498, 1.69086, 1.18906
Dipole moment mu (Debye): 2.9374
Isotropic polarizability alpha (Bohr^3): 64.92
HOMO energy (Hartree): -0.1828
LUMO energy (Hartree): 0.0491
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 966.1198
Zero-point vibrational energy (Hartree): 0.118026
Internal energy at 0 K (Hartree): -399.816696
Internal energy at 298.15 K (Hartree): -399.808172
Enthalpy at 298.15 K (Hartree): -399.807228
Free energy at 298.15 K (Hartree): -399.849944
Heat capacity at 298.15 K (cal/mol K): 30.214
Atomization energy at 0 K (kcal/mol): -1485.882326154
Atomization energy at 298.15 K (kcal/mol): -1493.864868143
Atomization enthalpy at 298.15 K (kcal/mol): -1502.16241965
Atomization free energy at 298.15 K (kcal/mol): -1386.110277681