Molecule SMILES: CN=C1N=NOC=C1C
Rotational constants A, B, C (GHz): 2.45424, 1.60232, 0.98108
Dipole moment mu (Debye): 1.7423
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0757
HOMO-LUMO gap (Hartree): 0.1571
Electronic spatial extent r2 (Bohr^2): 1166.6746
Zero-point vibrational energy (Hartree): 0.121571
Internal energy at 0 K (Hartree): -434.022724
Internal energy at 298.15 K (Hartree): -434.013804
Enthalpy at 298.15 K (Hartree): -434.01286
Free energy at 298.15 K (Hartree): -434.056555
Heat capacity at 298.15 K (cal/mol K): 31.902
Atomization energy at 0 K (kcal/mol): -1550.443589619
Atomization energy at 298.15 K (kcal/mol): -1559.066190788
Atomization enthalpy at 298.15 K (kcal/mol): -1567.956110791
Atomization free energy at 298.15 K (kcal/mol): -1441.550070322