Molecule SMILES: OC1=NC=NNC1=N
Rotational constants A, B, C (GHz): 3.4199, 2.47872, 1.43711
Dipole moment mu (Debye): 1.2274
Isotropic polarizability alpha (Bohr^3): 61.57
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): -0.0532
HOMO-LUMO gap (Hartree): 0.1691
Electronic spatial extent r2 (Bohr^2): 779.8732
Zero-point vibrational energy (Hartree): 0.086936
Internal energy at 0 K (Hartree): -410.852385
Internal energy at 298.15 K (Hartree): -410.8462
Enthalpy at 298.15 K (Hartree): -410.845256
Free energy at 298.15 K (Hartree): -410.882759
Heat capacity at 298.15 K (cal/mol K): 23.507
Atomization energy at 0 K (kcal/mol): -1199.140833586
Atomization energy at 298.15 K (kcal/mol): -1205.924205876
Atomization enthalpy at 298.15 K (kcal/mol): -1212.442769368
Atomization free energy at 298.15 K (kcal/mol): -1116.95346982