Molecule SMILES: CC12CC1C1OC1C=C2
Rotational constants A, B, C (GHz): 3.13008, 1.60437, 1.27314
Dipole moment mu (Debye): 1.9339
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 1033.7643
Zero-point vibrational energy (Hartree): 0.160548
Internal energy at 0 K (Hartree): -385.877261
Internal energy at 298.15 K (Hartree): -385.869769
Enthalpy at 298.15 K (Hartree): -385.868825
Free energy at 298.15 K (Hartree): -385.90871
Heat capacity at 298.15 K (cal/mol K): 30.638
Atomization energy at 0 K (kcal/mol): -1904.976761984
Atomization energy at 298.15 K (kcal/mol): -1917.1629867641
Atomization enthalpy at 298.15 K (kcal/mol): -1927.831894782
Atomization free energy at 298.15 K (kcal/mol): -1775.456394348