Molecule SMILES: COC1(C)CC2CCC12
Rotational constants A, B, C (GHz): 2.81033, 1.30335, 1.17239
Dipole moment mu (Debye): 1.0257
Isotropic polarizability alpha (Bohr^3): 85.36
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 1208.5061
Zero-point vibrational energy (Hartree): 0.205243
Internal energy at 0 K (Hartree): -388.260076
Internal energy at 298.15 K (Hartree): -388.250873
Enthalpy at 298.15 K (Hartree): -388.249929
Free energy at 298.15 K (Hartree): -388.293695
Heat capacity at 298.15 K (cal/mol K): 35.79
Atomization energy at 0 K (kcal/mol): -2144.5113799911
Atomization energy at 298.15 K (kcal/mol): -2159.178147848
Atomization enthalpy at 298.15 K (kcal/mol): -2172.219039886
Atomization free energy at 298.15 K (kcal/mol): -1989.610783341