Molecule SMILES: CC1=NON=NC1=N
Rotational constants A, B, C (GHz): 3.3353, 2.426, 1.41666
Dipole moment mu (Debye): 1.8287
Isotropic polarizability alpha (Bohr^3): 61.9
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): -0.0939
HOMO-LUMO gap (Hartree): 0.176
Electronic spatial extent r2 (Bohr^2): 801.7265
Zero-point vibrational energy (Hartree): 0.082233
Internal energy at 0 K (Hartree): -410.75073
Internal energy at 298.15 K (Hartree): -410.743802
Enthalpy at 298.15 K (Hartree): -410.742858
Free energy at 298.15 K (Hartree): -410.782242
Heat capacity at 298.15 K (cal/mol K): 25.054
Atomization energy at 0 K (kcal/mol): -1135.351406191
Atomization energy at 298.15 K (kcal/mol): -1141.668539294
Atomization enthalpy at 298.15 K (kcal/mol): -1148.187102786
Atomization free energy at 298.15 K (kcal/mol): -1053.878147667