Molecule SMILES: CC12C=CC3(C)C1OC23
Rotational constants A, B, C (GHz): 2.96049, 1.85455, 1.31967
Dipole moment mu (Debye): 1.6644
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1000.8544
Zero-point vibrational energy (Hartree): 0.158005
Internal energy at 0 K (Hartree): -385.824019
Internal energy at 298.15 K (Hartree): -385.81624
Enthalpy at 298.15 K (Hartree): -385.815296
Free energy at 298.15 K (Hartree): -385.855443
Heat capacity at 298.15 K (cal/mol K): 32.012
Atomization energy at 0 K (kcal/mol): -1871.5669278061
Atomization energy at 298.15 K (kcal/mol): -1883.5730575031
Atomization enthalpy at 298.15 K (kcal/mol): -1894.241965521
Atomization free energy at 298.15 K (kcal/mol): -1742.0308724451