Molecule SMILES: CC1=CNC(=N)C1=NO
Rotational constants A, B, C (GHz): 2.24902, 1.74429, 0.98902
Dipole moment mu (Debye): 2.8554
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.195
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.1433
Electronic spatial extent r2 (Bohr^2): 1144.7742
Zero-point vibrational energy (Hartree): 0.124211
Internal energy at 0 K (Hartree): -434.046536
Internal energy at 298.15 K (Hartree): -434.03788
Enthalpy at 298.15 K (Hartree): -434.036936
Free energy at 298.15 K (Hartree): -434.079622
Heat capacity at 298.15 K (cal/mol K): 32.177
Atomization energy at 0 K (kcal/mol): -1565.385833927
Atomization energy at 298.15 K (kcal/mol): -1574.174097472
Atomization enthalpy at 298.15 K (kcal/mol): -1583.064017475
Atomization free energy at 298.15 K (kcal/mol): -1456.024820425