Molecule SMILES: O=CC1OC2CC2C1=O
Rotational constants A, B, C (GHz): 2.26327, 1.83619, 1.33142
Dipole moment mu (Debye): 2.2448
Isotropic polarizability alpha (Bohr^3): 66.02
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 968.7478
Zero-point vibrational energy (Hartree): 0.111439
Internal energy at 0 K (Hartree): -457.767234
Internal energy at 298.15 K (Hartree): -457.75963
Enthalpy at 298.15 K (Hartree): -457.758686
Free energy at 298.15 K (Hartree): -457.799783
Heat capacity at 298.15 K (cal/mol K): 28.105
Atomization energy at 0 K (kcal/mol): -1563.2673635431
Atomization energy at 298.15 K (kcal/mol): -1571.827841321
Atomization enthalpy at 298.15 K (kcal/mol): -1580.124765319
Atomization free energy at 298.15 K (kcal/mol): -1460.667132007