Molecule SMILES: COCC(O)C(C)=O
Rotational constants A, B, C (GHz): 3.06372, 1.34765, 1.02404
Dipole moment mu (Debye): 2.8389
Isotropic polarizability alpha (Bohr^3): 65.56
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 1165.5603
Zero-point vibrational energy (Hartree): 0.150539
Internal energy at 0 K (Hartree): -422.084537
Internal energy at 298.15 K (Hartree): -422.07494
Enthalpy at 298.15 K (Hartree): -422.073996
Free energy at 298.15 K (Hartree): -422.119492
Heat capacity at 298.15 K (cal/mol K): 33.132
Atomization energy at 0 K (kcal/mol): -1665.5406628901
Atomization energy at 298.15 K (kcal/mol): -1675.515545954
Atomization enthalpy at 298.15 K (kcal/mol): -1685.592085476
Atomization free energy at 298.15 K (kcal/mol): -1546.835412869