Molecule SMILES: COC1(CC1)CC2CC2
Rotational constants A, B, C (GHz): 2.86111, 1.00024, 0.89592
Dipole moment mu (Debye): 0.9696
Isotropic polarizability alpha (Bohr^3): 85.72
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1449.9429
Zero-point vibrational energy (Hartree): 0.204154
Internal energy at 0 K (Hartree): -388.247942
Internal energy at 298.15 K (Hartree): -388.238005
Enthalpy at 298.15 K (Hartree): -388.237061
Free energy at 298.15 K (Hartree): -388.283554
Heat capacity at 298.15 K (cal/mol K): 37.169
Atomization energy at 0 K (kcal/mol): -2136.8971857851
Atomization energy at 298.15 K (kcal/mol): -2151.103362036
Atomization enthalpy at 298.15 K (kcal/mol): -2164.144254074
Atomization free energy at 298.15 K (kcal/mol): -1983.2472145721