Molecule SMILES: NC12CC1(COC2)C#N
Rotational constants A, B, C (GHz): 2.54068, 1.60142, 1.20803
Dipole moment mu (Debye): 2.3702
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1042.5725
Zero-point vibrational energy (Hartree): 0.137417
Internal energy at 0 K (Hartree): -418.007874
Internal energy at 298.15 K (Hartree): -417.999762
Enthalpy at 298.15 K (Hartree): -417.998817
Free energy at 298.15 K (Hartree): -418.040286
Heat capacity at 298.15 K (cal/mol K): 31.062
Atomization energy at 0 K (kcal/mol): -1689.7292523131
Atomization energy at 298.15 K (kcal/mol): -1699.748061007
Atomization enthalpy at 298.15 K (kcal/mol): -1709.230349506
Atomization free energy at 298.15 K (kcal/mol): -1573.567923778