Molecule SMILES: OC1(CC2OC2C1)C=O
Rotational constants A, B, C (GHz): 3.7843, 1.18717, 1.18509
Dipole moment mu (Debye): 3.4188
Isotropic polarizability alpha (Bohr^3): 68.34
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1082.5901
Zero-point vibrational energy (Hartree): 0.135029
Internal energy at 0 K (Hartree): -458.962663
Internal energy at 298.15 K (Hartree): -458.954783
Enthalpy at 298.15 K (Hartree): -458.953839
Free energy at 298.15 K (Hartree): -458.995167
Heat capacity at 298.15 K (cal/mol K): 30.333
Atomization energy at 0 K (kcal/mol): -1685.5581999901
Atomization energy at 298.15 K (kcal/mol): -1695.722590772
Atomization enthalpy at 298.15 K (kcal/mol): -1705.20550678
Atomization free energy at 298.15 K (kcal/mol): -1569.558768777