Molecule SMILES: CC1=NOC(=N)C(C)=N1
Rotational constants A, B, C (GHz): 3.01068, 1.46479, 0.99743
Dipole moment mu (Debye): 1.5598
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0811
HOMO-LUMO gap (Hartree): 0.17
Electronic spatial extent r2 (Bohr^2): 1158.2046
Zero-point vibrational energy (Hartree): 0.123003
Internal energy at 0 K (Hartree): -434.062822
Internal energy at 298.15 K (Hartree): -434.054331
Enthalpy at 298.15 K (Hartree): -434.053387
Free energy at 298.15 K (Hartree): -434.096099
Heat capacity at 298.15 K (cal/mol K): 31.13
Atomization energy at 0 K (kcal/mol): -1575.605445501
Atomization energy at 298.15 K (kcal/mol): -1584.497248031
Atomization enthalpy at 298.15 K (kcal/mol): -1593.387168034
Atomization free energy at 298.15 K (kcal/mol): -1466.364286218