Molecule SMILES: CC1(CO1)C(O)C=O
Rotational constants A, B, C (GHz): 3.34209, 1.69179, 1.2988
Dipole moment mu (Debye): 1.1211
Isotropic polarizability alpha (Bohr^3): 60.83
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 944.0571
Zero-point vibrational energy (Hartree): 0.127278
Internal energy at 0 K (Hartree): -420.861933
Internal energy at 298.15 K (Hartree): -420.853469
Enthalpy at 298.15 K (Hartree): -420.852524
Free energy at 298.15 K (Hartree): -420.895132
Heat capacity at 298.15 K (cal/mol K): 30.399
Atomization energy at 0 K (kcal/mol): -1526.1972693681
Atomization energy at 298.15 K (kcal/mol): -1535.106014641
Atomization enthalpy at 298.15 K (kcal/mol): -1543.995934644
Atomization free energy at 298.15 K (kcal/mol): -1419.761075315