Molecule SMILES: CC1=CC=CC(O)CC1
Rotational constants A, B, C (GHz): 3.15931, 1.12803, 0.87016
Dipole moment mu (Debye): 1.6483
Isotropic polarizability alpha (Bohr^3): 90.44
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.1833
Electronic spatial extent r2 (Bohr^2): 1362.1562
Zero-point vibrational energy (Hartree): 0.18338
Internal energy at 0 K (Hartree): -387.10904
Internal energy at 298.15 K (Hartree): -387.100017
Enthalpy at 298.15 K (Hartree): -387.099073
Free energy at 298.15 K (Hartree): -387.143085
Heat capacity at 298.15 K (cal/mol K): 34.779
Atomization energy at 0 K (kcal/mol): -2050.0775505811
Atomization energy at 298.15 K (kcal/mol): -2063.0801645701
Atomization enthalpy at 298.15 K (kcal/mol): -2074.935064598
Atomization free energy at 298.15 K (kcal/mol): -1908.8152345371