Molecule SMILES: CC1CC2C3OC3C2=C1
Rotational constants A, B, C (GHz): 3.94914, 1.23679, 1.14412
Dipole moment mu (Debye): 1.5194
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1136.8586
Zero-point vibrational energy (Hartree): 0.159865
Internal energy at 0 K (Hartree): -385.833778
Internal energy at 298.15 K (Hartree): -385.826262
Enthalpy at 298.15 K (Hartree): -385.825318
Free energy at 298.15 K (Hartree): -385.865603
Heat capacity at 298.15 K (cal/mol K): 30.186
Atomization energy at 0 K (kcal/mol): -1877.690788137
Atomization energy at 298.15 K (kcal/mol): -1889.8619527011
Atomization enthalpy at 298.15 K (kcal/mol): -1900.530860719
Atomization free energy at 298.15 K (kcal/mol): -1748.4063638851