Molecule SMILES: CC1OC2(CC2)C=C1C
Rotational constants A, B, C (GHz): 2.93057, 1.28302, 1.00921
Dipole moment mu (Debye): 1.5288
Isotropic polarizability alpha (Bohr^3): 88.09
HOMO energy (Hartree): -0.2047
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1267.942
Zero-point vibrational energy (Hartree): 0.180993
Internal energy at 0 K (Hartree): -387.094836
Internal energy at 298.15 K (Hartree): -387.085663
Enthalpy at 298.15 K (Hartree): -387.084719
Free energy at 298.15 K (Hartree): -387.12862
Heat capacity at 298.15 K (cal/mol K): 35.218
Atomization energy at 0 K (kcal/mol): -2041.164412745
Atomization energy at 298.15 K (kcal/mol): -2054.072900384
Atomization enthalpy at 298.15 K (kcal/mol): -2065.927800412
Atomization free energy at 298.15 K (kcal/mol): -1899.738316852