Molecule SMILES: N=COC1CNC1C#N
Rotational constants A, B, C (GHz): 2.25059, 1.41441, 0.94415
Dipole moment mu (Debye): 6.1692
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1212.2673
Zero-point vibrational energy (Hartree): 0.124287
Internal energy at 0 K (Hartree): -434.037433
Internal energy at 298.15 K (Hartree): -434.028685
Enthalpy at 298.15 K (Hartree): -434.027741
Free energy at 298.15 K (Hartree): -434.072134
Heat capacity at 298.15 K (cal/mol K): 30.467
Atomization energy at 0 K (kcal/mol): -1559.6736195
Atomization energy at 298.15 K (kcal/mol): -1568.404152217
Atomization enthalpy at 298.15 K (kcal/mol): -1577.29407222
Atomization free energy at 298.15 K (kcal/mol): -1451.326033033