Molecule SMILES: COC(=O)C1CCC=C1
Rotational constants A, B, C (GHz): 4.06659, 0.99126, 0.87425
Dipole moment mu (Debye): 1.5393
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1370.3024
Zero-point vibrational energy (Hartree): 0.159402
Internal energy at 0 K (Hartree): -423.074225
Internal energy at 298.15 K (Hartree): -423.065164
Enthalpy at 298.15 K (Hartree): -423.06422
Free energy at 298.15 K (Hartree): -423.109472
Heat capacity at 298.15 K (cal/mol K): 32.118
Atomization energy at 0 K (kcal/mol): -1891.8975918971
Atomization energy at 298.15 K (kcal/mol): -1903.098627547
Atomization enthalpy at 298.15 K (kcal/mol): -1913.767535565
Atomization free energy at 298.15 K (kcal/mol): -1764.504479771