Molecule SMILES: CN=C1OC(N)=NC=N1
Rotational constants A, B, C (GHz): 3.93221, 1.23145, 0.94322
Dipole moment mu (Debye): 3.6107
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.1856
Electronic spatial extent r2 (Bohr^2): 1193.3554
Zero-point vibrational energy (Hartree): 0.113382
Internal energy at 0 K (Hartree): -450.172678
Internal energy at 298.15 K (Hartree): -450.164135
Enthalpy at 298.15 K (Hartree): -450.163191
Free energy at 298.15 K (Hartree): -450.206364
Heat capacity at 298.15 K (cal/mol K): 30.095
Atomization energy at 0 K (kcal/mol): -1495.936902861
Atomization energy at 298.15 K (kcal/mol): -1503.90689467
Atomization enthalpy at 298.15 K (kcal/mol): -1512.203818668
Atomization free energy at 298.15 K (kcal/mol): -1393.329768726