Molecule SMILES: CNC1=NOC(=N)N=C1
Rotational constants A, B, C (GHz): 4.95829, 1.07987, 0.89346
Dipole moment mu (Debye): 5.6807
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0835
HOMO-LUMO gap (Hartree): 0.1446
Electronic spatial extent r2 (Bohr^2): 1246.4872
Zero-point vibrational energy (Hartree): 0.112654
Internal energy at 0 K (Hartree): -450.092756
Internal energy at 298.15 K (Hartree): -450.084463
Enthalpy at 298.15 K (Hartree): -450.083519
Free energy at 298.15 K (Hartree): -450.126503
Heat capacity at 298.15 K (cal/mol K): 29.857
Atomization energy at 0 K (kcal/mol): -1445.785128563
Atomization energy at 298.15 K (kcal/mol): -1453.911997622
Atomization enthalpy at 298.15 K (kcal/mol): -1462.20892162
Atomization free energy at 298.15 K (kcal/mol): -1343.216272477