Molecule SMILES: CC1C=CC2C(O)C12O
Rotational constants A, B, C (GHz): 1.86478, 1.82398, 1.58457
Dipole moment mu (Debye): 0.9493
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1012.1966
Zero-point vibrational energy (Hartree): 0.158428
Internal energy at 0 K (Hartree): -423.012161
Internal energy at 298.15 K (Hartree): -423.003525
Enthalpy at 298.15 K (Hartree): -423.002581
Free energy at 298.15 K (Hartree): -423.044589
Heat capacity at 298.15 K (cal/mol K): 34.159
Atomization energy at 0 K (kcal/mol): -1852.9518733211
Atomization energy at 298.15 K (kcal/mol): -1864.4196002961
Atomization enthalpy at 298.15 K (kcal/mol): -1875.0885083141
Atomization free energy at 298.15 K (kcal/mol): -1723.789813324