Molecule SMILES: C1NC1C1=NON=N1
Rotational constants A, B, C (GHz): 6.6061, 1.43948, 1.28804
Dipole moment mu (Debye): 3.7589
Isotropic polarizability alpha (Bohr^3): 56.43
HOMO energy (Hartree): -0.277
LUMO energy (Hartree): -0.0723
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 890.3891
Zero-point vibrational energy (Hartree): 0.084555
Internal energy at 0 K (Hartree): -410.749908
Internal energy at 298.15 K (Hartree): -410.743584
Enthalpy at 298.15 K (Hartree): -410.74264
Free energy at 298.15 K (Hartree): -410.78161
Heat capacity at 298.15 K (cal/mol K): 22.263
Atomization energy at 0 K (kcal/mol): -1134.835593793
Atomization energy at 298.15 K (kcal/mol): -1141.531742332
Atomization enthalpy at 298.15 K (kcal/mol): -1148.050305824
Atomization free energy at 298.15 K (kcal/mol): -1053.481561979