Molecule SMILES: O=CC1CC2CC1C2=O
Rotational constants A, B, C (GHz): 2.89823, 1.32871, 1.15018
Dipole moment mu (Debye): 3.4542
Isotropic polarizability alpha (Bohr^3): 72.81
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1093.6889
Zero-point vibrational energy (Hartree): 0.136505
Internal energy at 0 K (Hartree): -421.83728
Internal energy at 298.15 K (Hartree): -421.829689
Enthalpy at 298.15 K (Hartree): -421.828745
Free energy at 298.15 K (Hartree): -421.869884
Heat capacity at 298.15 K (cal/mol K): 28.774
Atomization energy at 0 K (kcal/mol): -1743.5550918061
Atomization energy at 298.15 K (kcal/mol): -1753.9014601981
Atomization enthalpy at 298.15 K (kcal/mol): -1763.384376206
Atomization free energy at 298.15 K (kcal/mol): -1627.874435165