Molecule SMILES: O=CC1COC(C1)C=O
Rotational constants A, B, C (GHz): 3.7698, 0.96201, 0.86467
Dipole moment mu (Debye): 1.9283
Isotropic polarizability alpha (Bohr^3): 69.19
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1312.7195
Zero-point vibrational energy (Hartree): 0.134417
Internal energy at 0 K (Hartree): -458.97926
Internal energy at 298.15 K (Hartree): -458.970514
Enthalpy at 298.15 K (Hartree): -458.969569
Free energy at 298.15 K (Hartree): -459.014711
Heat capacity at 298.15 K (cal/mol K): 30.334
Atomization energy at 0 K (kcal/mol): -1695.9729668631
Atomization energy at 298.15 K (kcal/mol): -1705.593934851
Atomization enthalpy at 298.15 K (kcal/mol): -1715.07622335
Atomization free energy at 298.15 K (kcal/mol): -1581.822804673