Molecule SMILES: CC1CC2C(OC=O)C12
Rotational constants A, B, C (GHz): 2.78889, 1.18802, 1.03409
Dipole moment mu (Debye): 4.0383
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1227.9802
Zero-point vibrational energy (Hartree): 0.158504
Internal energy at 0 K (Hartree): -423.017313
Internal energy at 298.15 K (Hartree): -423.008563
Enthalpy at 298.15 K (Hartree): -423.007619
Free energy at 298.15 K (Hartree): -423.051561
Heat capacity at 298.15 K (cal/mol K): 32.115
Atomization energy at 0 K (kcal/mol): -1856.1847996891
Atomization energy at 298.15 K (kcal/mol): -1867.580990638
Atomization enthalpy at 298.15 K (kcal/mol): -1878.249898656
Atomization free energy at 298.15 K (kcal/mol): -1728.1648060721