Molecule SMILES: CC(C)(CCC=O)C=O
Rotational constants A, B, C (GHz): 3.2605, 0.72474, 0.69997
Dipole moment mu (Debye): 1.2853
Isotropic polarizability alpha (Bohr^3): 80.78
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1671.8909
Zero-point vibrational energy (Hartree): 0.177774
Internal energy at 0 K (Hartree): -424.252138
Internal energy at 298.15 K (Hartree): -424.241123
Enthalpy at 298.15 K (Hartree): -424.240179
Free energy at 298.15 K (Hartree): -424.289636
Heat capacity at 298.15 K (cal/mol K): 38.198
Atomization energy at 0 K (kcal/mol): -2003.1969807001
Atomization energy at 298.15 K (kcal/mol): -2014.9489692521
Atomization enthalpy at 298.15 K (kcal/mol): -2026.8038692801
Atomization free energy at 298.15 K (kcal/mol): -1863.845429561