Molecule SMILES: CC1NCC2=C1ON=N2
Rotational constants A, B, C (GHz): 3.02151, 1.62634, 1.11701
Dipole moment mu (Debye): 3.978
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 1047.6267
Zero-point vibrational energy (Hartree): 0.124637
Internal energy at 0 K (Hartree): -434.032967
Internal energy at 298.15 K (Hartree): -434.024872
Enthalpy at 298.15 K (Hartree): -434.023928
Free energy at 298.15 K (Hartree): -434.06616
Heat capacity at 298.15 K (cal/mol K): 29.125
Atomization energy at 0 K (kcal/mol): -1556.871164306
Atomization energy at 298.15 K (kcal/mol): -1566.0114604001
Atomization enthalpy at 298.15 K (kcal/mol): -1574.901380403
Atomization free energy at 298.15 K (kcal/mol): -1447.5772942671