Molecule SMILES: COC12CC1CC2
Rotational constants A, B, C (GHz): 5.49305, 2.12065, 1.84866
Dipole moment mu (Debye): 0.8862
Isotropic polarizability alpha (Bohr^3): 64.45
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0988
HOMO-LUMO gap (Hartree): 0.34
Electronic spatial extent r2 (Bohr^2): 751.4373
Zero-point vibrational energy (Hartree): 0.148228
Internal energy at 0 K (Hartree): -309.67641
Internal energy at 298.15 K (Hartree): -309.669404
Enthalpy at 298.15 K (Hartree): -309.668459
Free energy at 298.15 K (Hartree): -309.707299
Heat capacity at 298.15 K (cal/mol K): 26.199
Atomization energy at 0 K (kcal/mol): -1586.637053721
Atomization energy at 298.15 K (kcal/mol): -1597.349887369
Atomization enthalpy at 298.15 K (kcal/mol): -1606.833430886
Atomization free energy at 298.15 K (kcal/mol): -1475.019517855