Molecule SMILES: CC1CC2C=CC(O)C12
Rotational constants A, B, C (GHz): 2.20286, 1.8376, 1.28565
Dipole moment mu (Debye): 1.6677
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1068.6747
Zero-point vibrational energy (Hartree): 0.184215
Internal energy at 0 K (Hartree): -387.086063
Internal energy at 298.15 K (Hartree): -387.077877
Enthalpy at 298.15 K (Hartree): -387.076933
Free energy at 298.15 K (Hartree): -387.118509
Heat capacity at 298.15 K (cal/mol K): 32.966
Atomization energy at 0 K (kcal/mol): -2035.6592762881
Atomization energy at 298.15 K (kcal/mol): -2049.1871153101
Atomization enthalpy at 298.15 K (kcal/mol): -2061.042015338
Atomization free energy at 298.15 K (kcal/mol): -1893.3935733531