Molecule SMILES: CC1(O)CC2C3CC2C13
Rotational constants A, B, C (GHz): 3.2494, 1.42114, 1.39624
Dipole moment mu (Debye): 1.3533
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3328
Electronic spatial extent r2 (Bohr^2): 1053.5978
Zero-point vibrational energy (Hartree): 0.18361
Internal energy at 0 K (Hartree): -387.059384
Internal energy at 298.15 K (Hartree): -387.051612
Enthalpy at 298.15 K (Hartree): -387.050667
Free energy at 298.15 K (Hartree): -387.09105
Heat capacity at 298.15 K (cal/mol K): 32.282
Atomization energy at 0 K (kcal/mol): -2018.9179636771
Atomization energy at 298.15 K (kcal/mol): -2032.705591425
Atomization enthalpy at 298.15 K (kcal/mol): -2044.559863944
Atomization free energy at 298.15 K (kcal/mol): -1876.162803722