Molecule SMILES: CC1OC2COC2C1=O
Rotational constants A, B, C (GHz): 2.4097, 1.76354, 1.37385
Dipole moment mu (Debye): 2.4544
Isotropic polarizability alpha (Bohr^3): 67.64
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0441
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 987.8454
Zero-point vibrational energy (Hartree): 0.135629
Internal energy at 0 K (Hartree): -458.955642
Internal energy at 298.15 K (Hartree): -458.94769
Enthalpy at 298.15 K (Hartree): -458.946746
Free energy at 298.15 K (Hartree): -458.988665
Heat capacity at 298.15 K (cal/mol K): 29.409
Atomization energy at 0 K (kcal/mol): -1681.1524593011
Atomization energy at 298.15 K (kcal/mol): -1691.2716694351
Atomization enthalpy at 298.15 K (kcal/mol): -1700.7545854431
Atomization free energy at 298.15 K (kcal/mol): -1565.478705259