Molecule SMILES: OC1=NC=C(N1)C1CN1
Rotational constants A, B, C (GHz): 5.04363, 0.9773, 0.86002
Dipole moment mu (Debye): 2.5263
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2058
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1295.3597
Zero-point vibrational energy (Hartree): 0.126916
Internal energy at 0 K (Hartree): -434.076882
Internal energy at 298.15 K (Hartree): -434.069051
Enthalpy at 298.15 K (Hartree): -434.068107
Free energy at 298.15 K (Hartree): -434.110029
Heat capacity at 298.15 K (cal/mol K): 29.324
Atomization energy at 0 K (kcal/mol): -1584.428222041
Atomization energy at 298.15 K (kcal/mol): -1593.7341805111
Atomization enthalpy at 298.15 K (kcal/mol): -1602.624100514
Atomization free energy at 298.15 K (kcal/mol): -1475.105486588