Molecule SMILES: COCC(C)C=O
Rotational constants A, B, C (GHz): 4.53294, 1.50957, 1.20471
Dipole moment mu (Debye): 1.6698
Isotropic polarizability alpha (Bohr^3): 61.77
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 993.6912
Zero-point vibrational energy (Hartree): 0.14543
Internal energy at 0 K (Hartree): -346.855971
Internal energy at 298.15 K (Hartree): -346.84725
Enthalpy at 298.15 K (Hartree): -346.846306
Free energy at 298.15 K (Hartree): -346.88952
Heat capacity at 298.15 K (cal/mol K): 29.323
Atomization energy at 0 K (kcal/mol): -1562.6373445071
Atomization energy at 298.15 K (kcal/mol): -1572.273372711
Atomization enthalpy at 298.15 K (kcal/mol): -1581.757543737
Atomization free energy at 298.15 K (kcal/mol): -1452.432958909