Molecule SMILES: CC1OC2C=CC1C2C
Rotational constants A, B, C (GHz): 2.41045, 1.78832, 1.47634
Dipole moment mu (Debye): 1.3784
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1024.6188
Zero-point vibrational energy (Hartree): 0.184089
Internal energy at 0 K (Hartree): -387.096706
Internal energy at 298.15 K (Hartree): -387.088771
Enthalpy at 298.15 K (Hartree): -387.087827
Free energy at 298.15 K (Hartree): -387.12849
Heat capacity at 298.15 K (cal/mol K): 32.463
Atomization energy at 0 K (kcal/mol): -2042.337854575
Atomization energy at 298.15 K (kcal/mol): -2056.023198356
Atomization enthalpy at 298.15 K (kcal/mol): -2067.878098384
Atomization free energy at 298.15 K (kcal/mol): -1899.656740682