Molecule SMILES: COCC(O)C=O
Rotational constants A, B, C (GHz): 5.38805, 1.45248, 1.21944
Dipole moment mu (Debye): 2.5129
Isotropic polarizability alpha (Bohr^3): 54.72
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 956.5572
Zero-point vibrational energy (Hartree): 0.122452
Internal energy at 0 K (Hartree): -382.782183
Internal energy at 298.15 K (Hartree): -382.774032
Enthalpy at 298.15 K (Hartree): -382.773087
Free energy at 298.15 K (Hartree): -382.815136
Heat capacity at 298.15 K (cal/mol K): 27.505
Atomization energy at 0 K (kcal/mol): -1380.001477566
Atomization energy at 298.15 K (kcal/mol): -1388.217452903
Atomization enthalpy at 298.15 K (kcal/mol): -1396.51500441
Atomization free energy at 298.15 K (kcal/mol): -1282.538034704