Molecule SMILES: CC1=CC(O)CC=CC1
Rotational constants A, B, C (GHz): 2.29327, 1.47565, 1.03759
Dipole moment mu (Debye): 1.9983
Isotropic polarizability alpha (Bohr^3): 85.95
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1228.6236
Zero-point vibrational energy (Hartree): 0.183132
Internal energy at 0 K (Hartree): -387.100016
Internal energy at 298.15 K (Hartree): -387.091007
Enthalpy at 298.15 K (Hartree): -387.090063
Free energy at 298.15 K (Hartree): -387.133596
Heat capacity at 298.15 K (cal/mol K): 34.876
Atomization energy at 0 K (kcal/mol): -2044.414909365
Atomization energy at 298.15 K (kcal/mol): -2057.42630848
Atomization enthalpy at 298.15 K (kcal/mol): -2069.281208508
Atomization free energy at 298.15 K (kcal/mol): -1902.8608016361