Molecule SMILES: CN1C(=N)OC(N)=C1N
Rotational constants A, B, C (GHz): 2.41132, 1.67307, 1.00164
Dipole moment mu (Debye): 3.5912
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.1708
LUMO energy (Hartree): 0.0534
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1148.815
Zero-point vibrational energy (Hartree): 0.136971
Internal energy at 0 K (Hartree): -451.342388
Internal energy at 298.15 K (Hartree): -451.33315
Enthalpy at 298.15 K (Hartree): -451.332206
Free energy at 298.15 K (Hartree): -451.376162
Heat capacity at 298.15 K (cal/mol K): 33.969
Atomization energy at 0 K (kcal/mol): -1602.088835337
Atomization energy at 298.15 K (kcal/mol): -1611.399813879
Atomization enthalpy at 298.15 K (kcal/mol): -1620.882729887
Atomization free energy at 298.15 K (kcal/mol): -1486.165960222