Molecule SMILES: CC1=CCC(=O)C1C=O
Rotational constants A, B, C (GHz): 2.16018, 1.65814, 1.06403
Dipole moment mu (Debye): 2.4733
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0431
HOMO-LUMO gap (Hartree): 0.2005
Electronic spatial extent r2 (Bohr^2): 1134.0325
Zero-point vibrational energy (Hartree): 0.133821
Internal energy at 0 K (Hartree): -421.873629
Internal energy at 298.15 K (Hartree): -421.864892
Enthalpy at 298.15 K (Hartree): -421.863948
Free energy at 298.15 K (Hartree): -421.907574
Heat capacity at 298.15 K (cal/mol K): 31.594
Atomization energy at 0 K (kcal/mol): -1766.3644164471
Atomization energy at 298.15 K (kcal/mol): -1775.9916595251
Atomization enthalpy at 298.15 K (kcal/mol): -1785.474575533
Atomization free energy at 298.15 K (kcal/mol): -1651.5252493751