Molecule SMILES: CC1OC1C(CO)C=O
Rotational constants A, B, C (GHz): 2.55511, 1.10572, 0.92304
Dipole moment mu (Debye): 4.032
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1328.9626
Zero-point vibrational energy (Hartree): 0.155834
Internal energy at 0 K (Hartree): -460.140669
Internal energy at 298.15 K (Hartree): -460.130608
Enthalpy at 298.15 K (Hartree): -460.129664
Free energy at 298.15 K (Hartree): -460.176222
Heat capacity at 298.15 K (cal/mol K): 35.433
Atomization energy at 0 K (kcal/mol): -1796.9159471301
Atomization energy at 298.15 K (kcal/mol): -1807.4888462711
Atomization enthalpy at 298.15 K (kcal/mol): -1818.157754289
Atomization free energy at 298.15 K (kcal/mol): -1669.458829086