Molecule SMILES: c1nc2c(o1)NC=NC2
Rotational constants A, B, C (GHz): 3.8185, 1.67467, 1.17446
Dipole moment mu (Debye): 3.2317
Isotropic polarizability alpha (Bohr^3): 68.36
HOMO energy (Hartree): -0.2034
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 955.3202
Zero-point vibrational energy (Hartree): 0.104867
Internal energy at 0 K (Hartree): -432.900082
Internal energy at 298.15 K (Hartree): -432.893602
Enthalpy at 298.15 K (Hartree): -432.892657
Free energy at 298.15 K (Hartree): -432.931092
Heat capacity at 298.15 K (cal/mol K): 25.008
Atomization energy at 0 K (kcal/mol): -1473.827250755
Atomization energy at 298.15 K (kcal/mol): -1482.203868396
Atomization enthalpy at 298.15 K (kcal/mol): -1489.90716888
Atomization free energy at 298.15 K (kcal/mol): -1376.534490341