Molecule SMILES: COC1CC11CC(C)C1
Rotational constants A, B, C (GHz): 2.41309, 1.2219, 0.96121
Dipole moment mu (Debye): 1.1315
Isotropic polarizability alpha (Bohr^3): 86.92
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 1350.0685
Zero-point vibrational energy (Hartree): 0.204201
Internal energy at 0 K (Hartree): -388.256125
Internal energy at 298.15 K (Hartree): -388.246305
Enthalpy at 298.15 K (Hartree): -388.245361
Free energy at 298.15 K (Hartree): -388.29136
Heat capacity at 298.15 K (cal/mol K): 36.79
Atomization energy at 0 K (kcal/mol): -2142.032091932
Atomization energy at 298.15 K (kcal/mol): -2156.3116867361
Atomization enthalpy at 298.15 K (kcal/mol): -2169.352578774
Atomization free energy at 298.15 K (kcal/mol): -1988.145549826