Molecule SMILES: COC1C2C(C)CC12C
Rotational constants A, B, C (GHz): 2.0296, 1.57506, 1.06216
Dipole moment mu (Debye): 0.9962
Isotropic polarizability alpha (Bohr^3): 86.88
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1264.4583
Zero-point vibrational energy (Hartree): 0.204348
Internal energy at 0 K (Hartree): -388.258855
Internal energy at 298.15 K (Hartree): -388.24896
Enthalpy at 298.15 K (Hartree): -388.248015
Free energy at 298.15 K (Hartree): -388.293061
Heat capacity at 298.15 K (cal/mol K): 37.326
Atomization energy at 0 K (kcal/mol): -2143.745191502
Atomization energy at 298.15 K (kcal/mol): -2157.9777231311
Atomization enthalpy at 298.15 K (kcal/mol): -2171.01798766
Atomization free energy at 298.15 K (kcal/mol): -1989.212942635