Molecule SMILES: CNC1=CON=CC1=N
Rotational constants A, B, C (GHz): 2.72155, 1.49804, 0.97324
Dipole moment mu (Debye): 2.1133
Isotropic polarizability alpha (Bohr^3): 80.45
HOMO energy (Hartree): -0.2008
LUMO energy (Hartree): -0.0483
HOMO-LUMO gap (Hartree): 0.1525
Electronic spatial extent r2 (Bohr^2): 1160.632
Zero-point vibrational energy (Hartree): 0.12519
Internal energy at 0 K (Hartree): -434.037598
Internal energy at 298.15 K (Hartree): -434.029397
Enthalpy at 298.15 K (Hartree): -434.028453
Free energy at 298.15 K (Hartree): -434.070573
Heat capacity at 298.15 K (cal/mol K): 30.385
Atomization energy at 0 K (kcal/mol): -1559.777158485
Atomization energy at 298.15 K (kcal/mol): -1568.850938625
Atomization enthalpy at 298.15 K (kcal/mol): -1577.740858628
Atomization free energy at 298.15 K (kcal/mol): -1450.346491484