Molecule SMILES: CN=C1C=CN(C)N=N1
Rotational constants A, B, C (GHz): 4.80027, 1.0701, 0.8847
Dipole moment mu (Debye): 4.7223
Isotropic polarizability alpha (Bohr^3): 88.03
HOMO energy (Hartree): -0.2078
LUMO energy (Hartree): -0.0496
HOMO-LUMO gap (Hartree): 0.1583
Electronic spatial extent r2 (Bohr^2): 1307.5531
Zero-point vibrational energy (Hartree): 0.135503
Internal energy at 0 K (Hartree): -414.156648
Internal energy at 298.15 K (Hartree): -414.147755
Enthalpy at 298.15 K (Hartree): -414.146811
Free energy at 298.15 K (Hartree): -414.191081
Heat capacity at 298.15 K (cal/mol K): 31.363
Atomization energy at 0 K (kcal/mol): -1622.21116644
Atomization energy at 298.15 K (kcal/mol): -1631.7392630961
Atomization enthalpy at 298.15 K (kcal/mol): -1641.222179104
Atomization free energy at 298.15 K (kcal/mol): -1506.957843428