Molecule SMILES: COC1(C)C2CCC12C
Rotational constants A, B, C (GHz): 2.26759, 1.59411, 1.18045
Dipole moment mu (Debye): 1.0303
Isotropic polarizability alpha (Bohr^3): 86.26
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1185.5728
Zero-point vibrational energy (Hartree): 0.203951
Internal energy at 0 K (Hartree): -388.260172
Internal energy at 298.15 K (Hartree): -388.250242
Enthalpy at 298.15 K (Hartree): -388.249298
Free energy at 298.15 K (Hartree): -388.294168
Heat capacity at 298.15 K (cal/mol K): 37.771
Atomization energy at 0 K (kcal/mol): -2144.5716208551
Atomization energy at 298.15 K (kcal/mol): -2158.782189669
Atomization enthalpy at 298.15 K (kcal/mol): -2171.823081707
Atomization free energy at 298.15 K (kcal/mol): -1989.9075950981