Molecule SMILES: C1CC1C(=O)CCC=O
Rotational constants A, B, C (GHz): 5.92807, 0.61231, 0.59145
Dipole moment mu (Debye): 3.8481
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1861.3089
Zero-point vibrational energy (Hartree): 0.156649
Internal energy at 0 K (Hartree): -423.046782
Internal energy at 298.15 K (Hartree): -423.037042
Enthalpy at 298.15 K (Hartree): -423.036097
Free energy at 298.15 K (Hartree): -423.083416
Heat capacity at 298.15 K (cal/mol K): 33.773
Atomization energy at 0 K (kcal/mol): -1874.6768624101
Atomization energy at 298.15 K (kcal/mol): -1885.4518194491
Atomization enthalpy at 298.15 K (kcal/mol): -1896.120099958
Atomization free energy at 298.15 K (kcal/mol): -1748.154105267