Molecule SMILES: COC1C2CC3CN3C12
Rotational constants A, B, C (GHz): 2.79245, 1.535, 1.31967
Dipole moment mu (Debye): 1.211
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 1060.935
Zero-point vibrational energy (Hartree): 0.172388
Internal energy at 0 K (Hartree): -403.086826
Internal energy at 298.15 K (Hartree): -403.078886
Enthalpy at 298.15 K (Hartree): -403.077942
Free energy at 298.15 K (Hartree): -403.11927
Heat capacity at 298.15 K (cal/mol K): 31.028
Atomization energy at 0 K (kcal/mol): -1887.533894311
Atomization energy at 298.15 K (kcal/mol): -1900.3269202941
Atomization enthalpy at 298.15 K (kcal/mol): -1911.588824317
Atomization free energy at 298.15 K (kcal/mol): -1751.644310325