Molecule SMILES: CC1CC2OC1CC=C2
Rotational constants A, B, C (GHz): 2.32348, 1.83112, 1.56512
Dipole moment mu (Debye): 1.4319
Isotropic polarizability alpha (Bohr^3): 81.12
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 998.1672
Zero-point vibrational energy (Hartree): 0.185884
Internal energy at 0 K (Hartree): -387.112547
Internal energy at 298.15 K (Hartree): -387.105055
Enthalpy at 298.15 K (Hartree): -387.104111
Free energy at 298.15 K (Hartree): -387.144197
Heat capacity at 298.15 K (cal/mol K): 30.944
Atomization energy at 0 K (kcal/mol): -2052.2782246441
Atomization energy at 298.15 K (kcal/mol): -2066.241554912
Atomization enthalpy at 298.15 K (kcal/mol): -2078.09645494
Atomization free energy at 298.15 K (kcal/mol): -1909.5130245451