Molecule SMILES: O=CC1COC1C=O
Rotational constants A, B, C (GHz): 2.57822, 2.33351, 1.43151
Dipole moment mu (Debye): 4.9172
Isotropic polarizability alpha (Bohr^3): 59.05
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 851.1341
Zero-point vibrational energy (Hartree): 0.104812
Internal energy at 0 K (Hartree): -419.658414
Internal energy at 298.15 K (Hartree): -419.650689
Enthalpy at 298.15 K (Hartree): -419.649745
Free energy at 298.15 K (Hartree): -419.691803
Heat capacity at 298.15 K (cal/mol K): 26.038
Atomization energy at 0 K (kcal/mol): -1398.8298851111
Atomization energy at 298.15 K (kcal/mol): -1406.4252540471
Atomization enthalpy at 298.15 K (kcal/mol): -1414.129809549
Atomization free energy at 298.15 K (kcal/mol): -1305.88387954