Molecule SMILES: O=CC1OC2CC1C=C2
Rotational constants A, B, C (GHz): 3.35426, 1.41576, 1.33997
Dipole moment mu (Debye): 3.1514
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 997.6602
Zero-point vibrational energy (Hartree): 0.13707
Internal energy at 0 K (Hartree): -421.827646
Internal energy at 298.15 K (Hartree): -421.820566
Enthalpy at 298.15 K (Hartree): -421.819622
Free energy at 298.15 K (Hartree): -421.859572
Heat capacity at 298.15 K (cal/mol K): 27.852
Atomization energy at 0 K (kcal/mol): -1737.5096701001
Atomization energy at 298.15 K (kcal/mol): -1748.176695591
Atomization enthalpy at 298.15 K (kcal/mol): -1757.659611599
Atomization free energy at 298.15 K (kcal/mol): -1621.403562357