Molecule SMILES: CC1=NOC(O)=NC1=N
Rotational constants A, B, C (GHz): 3.26696, 1.45077, 1.01086
Dipole moment mu (Debye): 1.9998
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0556
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1096.2625
Zero-point vibrational energy (Hartree): 0.100881
Internal energy at 0 K (Hartree): -470.006335
Internal energy at 298.15 K (Hartree): -469.998543
Enthalpy at 298.15 K (Hartree): -469.997599
Free energy at 298.15 K (Hartree): -470.038842
Heat capacity at 298.15 K (cal/mol K): 28.941
Atomization energy at 0 K (kcal/mol): -1403.826111769
Atomization energy at 298.15 K (kcal/mol): -1411.378810093
Atomization enthalpy at 298.15 K (kcal/mol): -1419.082738086
Atomization free energy at 298.15 K (kcal/mol): -1307.216708656