Molecule SMILES: OC1CC2CC(C=O)C12
Rotational constants A, B, C (GHz): 2.67485, 1.61375, 1.21751
Dipole moment mu (Debye): 3.0251
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1054.3156
Zero-point vibrational energy (Hartree): 0.159461
Internal energy at 0 K (Hartree): -423.003978
Internal energy at 298.15 K (Hartree): -422.995916
Enthalpy at 298.15 K (Hartree): -422.994972
Free energy at 298.15 K (Hartree): -423.036774
Heat capacity at 298.15 K (cal/mol K): 31.089
Atomization energy at 0 K (kcal/mol): -1847.8169671741
Atomization energy at 298.15 K (kcal/mol): -1859.6448843151
Atomization enthalpy at 298.15 K (kcal/mol): -1870.313792333
Atomization free energy at 298.15 K (kcal/mol): -1718.885830489