Molecule SMILES: CC12CC1(OC2)C1CN1
Rotational constants A, B, C (GHz): 2.94514, 1.28416, 1.18292
Dipole moment mu (Debye): 2.0862
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 1161.2151
Zero-point vibrational energy (Hartree): 0.170942
Internal energy at 0 K (Hartree): -403.082195
Internal energy at 298.15 K (Hartree): -403.073599
Enthalpy at 298.15 K (Hartree): -403.072654
Free energy at 298.15 K (Hartree): -403.115476
Heat capacity at 298.15 K (cal/mol K): 32.837
Atomization energy at 0 K (kcal/mol): -1884.6279001321
Atomization energy at 298.15 K (kcal/mol): -1897.009280211
Atomization enthalpy at 298.15 K (kcal/mol): -1908.270556725
Atomization free energy at 298.15 K (kcal/mol): -1749.263541179