Molecule SMILES: CC1OC2C1CC=C2C
Rotational constants A, B, C (GHz): 3.04701, 1.35018, 1.04038
Dipole moment mu (Debye): 1.4814
Isotropic polarizability alpha (Bohr^3): 84.41
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1224.8743
Zero-point vibrational energy (Hartree): 0.182956
Internal energy at 0 K (Hartree): -387.101624
Internal energy at 298.15 K (Hartree): -387.093013
Enthalpy at 298.15 K (Hartree): -387.092069
Free energy at 298.15 K (Hartree): -387.134736
Heat capacity at 298.15 K (cal/mol K): 33.143
Atomization energy at 0 K (kcal/mol): -2045.4239438371
Atomization energy at 298.15 K (kcal/mol): -2058.685091534
Atomization enthalpy at 298.15 K (kcal/mol): -2070.539991562
Atomization free energy at 298.15 K (kcal/mol): -1903.576161896