Molecule SMILES: CCC12CC(O1)C(C)C2
Rotational constants A, B, C (GHz): 3.59838, 1.13857, 1.08019
Dipole moment mu (Debye): 1.5162
Isotropic polarizability alpha (Bohr^3): 85.12
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0882
HOMO-LUMO gap (Hartree): 0.3281
Electronic spatial extent r2 (Bohr^2): 1275.2133
Zero-point vibrational energy (Hartree): 0.206252
Internal energy at 0 K (Hartree): -388.289632
Internal energy at 298.15 K (Hartree): -388.280729
Enthalpy at 298.15 K (Hartree): -388.279785
Free energy at 298.15 K (Hartree): -388.322849
Heat capacity at 298.15 K (cal/mol K): 35.211
Atomization energy at 0 K (kcal/mol): -2163.058035995
Atomization energy at 298.15 K (kcal/mol): -2177.9130565521
Atomization enthalpy at 298.15 K (kcal/mol): -2190.95394859
Atomization free energy at 298.15 K (kcal/mol): -2007.9051807271