Molecule SMILES: CCC12CC1C1(O)CC21
Rotational constants A, B, C (GHz): 3.22751, 1.12347, 1.08789
Dipole moment mu (Debye): 0.9997
Isotropic polarizability alpha (Bohr^3): 82.55
HOMO energy (Hartree): -0.2049
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.2856
Electronic spatial extent r2 (Bohr^2): 1251.954
Zero-point vibrational energy (Hartree): 0.181051
Internal energy at 0 K (Hartree): -387.019702
Internal energy at 298.15 K (Hartree): -387.010762
Enthalpy at 298.15 K (Hartree): -387.009818
Free energy at 298.15 K (Hartree): -387.052988
Heat capacity at 298.15 K (cal/mol K): 35.342
Atomization energy at 0 K (kcal/mol): -1994.0171515391
Atomization energy at 298.15 K (kcal/mol): -2007.0718487751
Atomization enthalpy at 298.15 K (kcal/mol): -2018.926748803
Atomization free energy at 298.15 K (kcal/mol): -1852.2785561641