Molecule SMILES: N=C1COC(=N)C(=N)N1
Rotational constants A, B, C (GHz): 3.02319, 1.5006, 1.02399
Dipole moment mu (Debye): 1.2145
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0541
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 1092.6736
Zero-point vibrational energy (Hartree): 0.115478
Internal energy at 0 K (Hartree): -450.153853
Internal energy at 298.15 K (Hartree): -450.146247
Enthalpy at 298.15 K (Hartree): -450.145303
Free energy at 298.15 K (Hartree): -450.186406
Heat capacity at 298.15 K (cal/mol K): 28.6
Atomization energy at 0 K (kcal/mol): -1484.124045936
Atomization energy at 298.15 K (kcal/mol): -1492.682013678
Atomization enthalpy at 298.15 K (kcal/mol): -1500.978937676
Atomization free energy at 298.15 K (kcal/mol): -1380.805944104