Molecule SMILES: CCC(=O)C(C)CC=O
Rotational constants A, B, C (GHz): 4.1134, 0.7169, 0.67608
Dipole moment mu (Debye): 3.5538
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1721.0894
Zero-point vibrational energy (Hartree): 0.178145
Internal energy at 0 K (Hartree): -424.264321
Internal energy at 298.15 K (Hartree): -424.253137
Enthalpy at 298.15 K (Hartree): -424.252193
Free energy at 298.15 K (Hartree): -424.302859
Heat capacity at 298.15 K (cal/mol K): 37.928
Atomization energy at 0 K (kcal/mol): -2010.8419228471
Atomization energy at 298.15 K (kcal/mol): -2022.487862378
Atomization enthalpy at 298.15 K (kcal/mol): -2034.342762406
Atomization free energy at 298.15 K (kcal/mol): -1872.142981068