Molecule SMILES: CC(C)C(C)C(C)=O
Rotational constants A, B, C (GHz): 2.79585, 1.44193, 1.18573
Dipole moment mu (Debye): 2.4198
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1157.0103
Zero-point vibrational energy (Hartree): 0.196849
Internal energy at 0 K (Hartree): -350.240916
Internal energy at 298.15 K (Hartree): -350.23047
Enthalpy at 298.15 K (Hartree): -350.229526
Free energy at 298.15 K (Hartree): -350.27635
Heat capacity at 298.15 K (cal/mol K): 37.449
Atomization energy at 0 K (kcal/mol): -2036.3363584991
Atomization energy at 298.15 K (kcal/mol): -2049.3339524161
Atomization enthalpy at 298.15 K (kcal/mol): -2061.782475958
Atomization free energy at 298.15 K (kcal/mol): -1891.701809089