Molecule SMILES: CCC(C)(CO)C(C)=O
Rotational constants A, B, C (GHz): 1.93364, 1.27975, 1.16231
Dipole moment mu (Debye): 1.3527
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1278.4494
Zero-point vibrational energy (Hartree): 0.201912
Internal energy at 0 K (Hartree): -425.448944
Internal energy at 298.15 K (Hartree): -425.437389
Enthalpy at 298.15 K (Hartree): -425.436444
Free energy at 298.15 K (Hartree): -425.485949
Heat capacity at 298.15 K (cal/mol K): 41.468
Atomization energy at 0 K (kcal/mol): -2126.3518970401
Atomization energy at 298.15 K (kcal/mol): -2139.5421362201
Atomization enthalpy at 298.15 K (kcal/mol): -2152.582400749
Atomization free energy at 298.15 K (kcal/mol): -1973.3200221921