Molecule SMILES: COC1C2CC1C1CC21
Rotational constants A, B, C (GHz): 3.45832, 1.29916, 1.20127
Dipole moment mu (Debye): 0.9664
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0946
HOMO-LUMO gap (Hartree): 0.3348
Electronic spatial extent r2 (Bohr^2): 1137.2726
Zero-point vibrational energy (Hartree): 0.184552
Internal energy at 0 K (Hartree): -387.033886
Internal energy at 298.15 K (Hartree): -387.026206
Enthalpy at 298.15 K (Hartree): -387.025262
Free energy at 298.15 K (Hartree): -387.065939
Heat capacity at 298.15 K (cal/mol K): 31.198
Atomization energy at 0 K (kcal/mol): -2002.917739195
Atomization energy at 298.15 K (kcal/mol): -2016.7630977711
Atomization enthalpy at 298.15 K (kcal/mol): -2028.617997799
Atomization free energy at 298.15 K (kcal/mol): -1860.405425223