Molecule SMILES: CC(C)CC(C=O)C=O
Rotational constants A, B, C (GHz): 2.05156, 0.9675, 0.78229
Dipole moment mu (Debye): 2.185
Isotropic polarizability alpha (Bohr^3): 80.59
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1560.6157
Zero-point vibrational energy (Hartree): 0.178019
Internal energy at 0 K (Hartree): -424.251977
Internal energy at 298.15 K (Hartree): -424.241105
Enthalpy at 298.15 K (Hartree): -424.24016
Free energy at 298.15 K (Hartree): -424.289379
Heat capacity at 298.15 K (cal/mol K): 37.722
Atomization energy at 0 K (kcal/mol): -2003.0959517511
Atomization energy at 298.15 K (kcal/mol): -2014.9376740901
Atomization enthalpy at 298.15 K (kcal/mol): -2026.791946609
Atomization free energy at 298.15 K (kcal/mol): -1863.6841597481