Molecule SMILES: CC(C)C(O)C(C)C=O
Rotational constants A, B, C (GHz): 2.16302, 1.09081, 1.08295
Dipole moment mu (Debye): 2.6836
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1361.0876
Zero-point vibrational energy (Hartree): 0.202611
Internal energy at 0 K (Hartree): -425.447769
Internal energy at 298.15 K (Hartree): -425.436758
Enthalpy at 298.15 K (Hartree): -425.435814
Free energy at 298.15 K (Hartree): -425.483914
Heat capacity at 298.15 K (cal/mol K): 40.155
Atomization energy at 0 K (kcal/mol): -2125.6145739651
Atomization energy at 298.15 K (kcal/mol): -2139.146178041
Atomization enthalpy at 298.15 K (kcal/mol): -2152.187070079
Atomization free energy at 298.15 K (kcal/mol): -1972.0430413771