Molecule SMILES: OC12C=CCC1CC2=O
Rotational constants A, B, C (GHz): 2.78715, 1.61895, 1.31605
Dipole moment mu (Debye): 2.5663
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 998.8147
Zero-point vibrational energy (Hartree): 0.135954
Internal energy at 0 K (Hartree): -421.843883
Internal energy at 298.15 K (Hartree): -421.836145
Enthalpy at 298.15 K (Hartree): -421.835201
Free energy at 298.15 K (Hartree): -421.87595
Heat capacity at 298.15 K (cal/mol K): 30.231
Atomization energy at 0 K (kcal/mol): -1747.6985337331
Atomization energy at 298.15 K (kcal/mol): -1757.952658302
Atomization enthalpy at 298.15 K (kcal/mol): -1767.43557431
Atomization free energy at 298.15 K (kcal/mol): -1631.6809047591