Molecule SMILES: CC1(CO1)C(C=O)C=O
Rotational constants A, B, C (GHz): 2.10851, 1.39818, 1.06377
Dipole moment mu (Debye): 1.4257
Isotropic polarizability alpha (Bohr^3): 68.66
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0453
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1172.554
Zero-point vibrational energy (Hartree): 0.131164
Internal energy at 0 K (Hartree): -458.95524
Internal energy at 298.15 K (Hartree): -458.945555
Enthalpy at 298.15 K (Hartree): -458.94461
Free energy at 298.15 K (Hartree): -458.990973
Heat capacity at 298.15 K (cal/mol K): 33.429
Atomization energy at 0 K (kcal/mol): -1680.9002006831
Atomization energy at 298.15 K (kcal/mol): -1689.9319377201
Atomization enthalpy at 298.15 K (kcal/mol): -1699.4142262191
Atomization free energy at 298.15 K (kcal/mol): -1566.926996031