Molecule SMILES: C1CNC2=C(N1)ON=N2
Rotational constants A, B, C (GHz): 2.80925, 1.51581, 1.01918
Dipole moment mu (Debye): 5.1781
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): -0.0554
HOMO-LUMO gap (Hartree): 0.1566
Electronic spatial extent r2 (Bohr^2): 1096.5969
Zero-point vibrational energy (Hartree): 0.114522
Internal energy at 0 K (Hartree): -450.124037
Internal energy at 298.15 K (Hartree): -450.1161
Enthalpy at 298.15 K (Hartree): -450.115155
Free energy at 298.15 K (Hartree): -450.156848
Heat capacity at 298.15 K (cal/mol K): 29.082
Atomization energy at 0 K (kcal/mol): -1465.414237592
Atomization energy at 298.15 K (kcal/mol): -1473.764499855
Atomization enthalpy at 298.15 K (kcal/mol): -1482.060796344
Atomization free energy at 298.15 K (kcal/mol): -1362.258033082