Molecule SMILES: COC12CC1CC21CC1
Rotational constants A, B, C (GHz): 2.19803, 1.69821, 1.27123
Dipole moment mu (Debye): 1.2076
Isotropic polarizability alpha (Bohr^3): 82.83
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0934
HOMO-LUMO gap (Hartree): 0.3255
Electronic spatial extent r2 (Bohr^2): 1108.6868
Zero-point vibrational energy (Hartree): 0.181746
Internal energy at 0 K (Hartree): -387.032394
Internal energy at 298.15 K (Hartree): -387.02361
Enthalpy at 298.15 K (Hartree): -387.022666
Free energy at 298.15 K (Hartree): -387.065554
Heat capacity at 298.15 K (cal/mol K): 34.043
Atomization energy at 0 K (kcal/mol): -2001.9814957671
Atomization energy at 298.15 K (kcal/mol): -2015.134084407
Atomization enthalpy at 298.15 K (kcal/mol): -2026.988984435
Atomization free energy at 298.15 K (kcal/mol): -1860.1638342581