Molecule SMILES: OC1C(C=O)C1C1CO1
Rotational constants A, B, C (GHz): 2.62279, 1.25008, 1.0948
Dipole moment mu (Debye): 2.4421
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1159.7177
Zero-point vibrational energy (Hartree): 0.134376
Internal energy at 0 K (Hartree): -458.926276
Internal energy at 298.15 K (Hartree): -458.917793
Enthalpy at 298.15 K (Hartree): -458.916849
Free energy at 298.15 K (Hartree): -458.959984
Heat capacity at 298.15 K (cal/mol K): 31.196
Atomization energy at 0 K (kcal/mol): -1662.7250300071
Atomization energy at 298.15 K (kcal/mol): -1672.5110328621
Atomization enthalpy at 298.15 K (kcal/mol): -1681.9939488701
Atomization free energy at 298.15 K (kcal/mol): -1547.48111963