Molecule SMILES: CC1C=C2CC3OC1C23
Rotational constants A, B, C (GHz): 3.33743, 1.68865, 1.45903
Dipole moment mu (Debye): 0.9853
Isotropic polarizability alpha (Bohr^3): 81.19
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 964.2931
Zero-point vibrational energy (Hartree): 0.160628
Internal energy at 0 K (Hartree): -385.828443
Internal energy at 298.15 K (Hartree): -385.821433
Enthalpy at 298.15 K (Hartree): -385.820489
Free energy at 298.15 K (Hartree): -385.859444
Heat capacity at 298.15 K (cal/mol K): 29.084
Atomization energy at 0 K (kcal/mol): -1874.3430276221
Atomization energy at 298.15 K (kcal/mol): -1886.8317117401
Atomization enthalpy at 298.15 K (kcal/mol): -1897.500619758
Atomization free energy at 298.15 K (kcal/mol): -1744.5415359541