Molecule SMILES: CN1C=C(OC=N)N=N1
Rotational constants A, B, C (GHz): 7.4532, 0.84573, 0.76398
Dipole moment mu (Debye): 3.8873
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1429.3036
Zero-point vibrational energy (Hartree): 0.113005
Internal energy at 0 K (Hartree): -450.116796
Internal energy at 298.15 K (Hartree): -450.108349
Enthalpy at 298.15 K (Hartree): -450.107405
Free energy at 298.15 K (Hartree): -450.15163
Heat capacity at 298.15 K (cal/mol K): 28.885
Atomization energy at 0 K (kcal/mol): -1460.8704449231
Atomization energy at 298.15 K (kcal/mol): -1468.900677596
Atomization enthalpy at 298.15 K (kcal/mol): -1477.1976015941
Atomization free energy at 298.15 K (kcal/mol): -1358.98369112