Molecule SMILES: Cn1c(ccc1O)O
Rotational constants A, B, C (GHz): 3.41271, 2.1028, 1.31194
Dipole moment mu (Debye): 0.3603
Isotropic polarizability alpha (Bohr^3): 63.48
HOMO energy (Hartree): -0.1609
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 881.179
Zero-point vibrational energy (Hartree): 0.117948
Internal energy at 0 K (Hartree): -399.823163
Internal energy at 298.15 K (Hartree): -399.814583
Enthalpy at 298.15 K (Hartree): -399.813639
Free energy at 298.15 K (Hartree): -399.856735
Heat capacity at 298.15 K (cal/mol K): 30.225
Atomization energy at 0 K (kcal/mol): -1489.9404268571
Atomization energy at 298.15 K (kcal/mol): -1497.887828342
Atomization enthalpy at 298.15 K (kcal/mol): -1506.185379849
Atomization free energy at 298.15 K (kcal/mol): -1390.3716913