Molecule SMILES: CC12CC1C1(CC1)OC2
Rotational constants A, B, C (GHz): 3.31143, 1.30064, 1.2187
Dipole moment mu (Debye): 1.5161
Isotropic polarizability alpha (Bohr^3): 83.11
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0903
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 1146.1962
Zero-point vibrational energy (Hartree): 0.182833
Internal energy at 0 K (Hartree): -387.075193
Internal energy at 298.15 K (Hartree): -387.066949
Enthalpy at 298.15 K (Hartree): -387.066005
Free energy at 298.15 K (Hartree): -387.107478
Heat capacity at 298.15 K (cal/mol K): 33.261
Atomization energy at 0 K (kcal/mol): -2028.8382534581
Atomization energy at 298.15 K (kcal/mol): -2042.3296969581
Atomization enthalpy at 298.15 K (kcal/mol): -2054.184596986
Atomization free energy at 298.15 K (kcal/mol): -1886.4715215741