Molecule SMILES: CC1(C)C=CC2C(O)C12
Rotational constants A, B, C (GHz): 2.51651, 1.58064, 1.36793
Dipole moment mu (Debye): 1.5394
Isotropic polarizability alpha (Bohr^3): 82.88
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1067.8015
Zero-point vibrational energy (Hartree): 0.182339
Internal energy at 0 K (Hartree): -387.086771
Internal energy at 298.15 K (Hartree): -387.078116
Enthalpy at 298.15 K (Hartree): -387.077172
Free energy at 298.15 K (Hartree): -387.119106
Heat capacity at 298.15 K (cal/mol K): 35.062
Atomization energy at 0 K (kcal/mol): -2036.1035526601
Atomization energy at 298.15 K (kcal/mol): -2049.3370899611
Atomization enthalpy at 298.15 K (kcal/mol): -2061.191989989
Atomization free energy at 298.15 K (kcal/mol): -1893.7681962261