Molecule SMILES: CC(CO)C(C)C=O
Rotational constants A, B, C (GHz): 2.63222, 1.39663, 0.97815
Dipole moment mu (Debye): 1.6748
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1208.5285
Zero-point vibrational energy (Hartree): 0.173704
Internal energy at 0 K (Hartree): -386.149654
Internal energy at 298.15 K (Hartree): -386.139498
Enthalpy at 298.15 K (Hartree): -386.138554
Free energy at 298.15 K (Hartree): -386.18507
Heat capacity at 298.15 K (cal/mol K): 35.508
Atomization energy at 0 K (kcal/mol): -1842.7353992921
Atomization energy at 298.15 K (kcal/mol): -1854.137237822
Atomization enthalpy at 298.15 K (kcal/mol): -1865.399769354
Atomization free energy at 298.15 K (kcal/mol): -1711.20449282