Molecule SMILES: CC1NC1C1=NNC=N1
Rotational constants A, B, C (GHz): 3.86532, 1.13545, 1.03116
Dipole moment mu (Debye): 1.7766
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1190.3555
Zero-point vibrational energy (Hartree): 0.138747
Internal energy at 0 K (Hartree): -414.188782
Internal energy at 298.15 K (Hartree): -414.180926
Enthalpy at 298.15 K (Hartree): -414.179981
Free energy at 298.15 K (Hartree): -414.221873
Heat capacity at 298.15 K (cal/mol K): 29.189
Atomization energy at 0 K (kcal/mol): -1642.375540646
Atomization energy at 298.15 K (kcal/mol): -1652.554364135
Atomization enthalpy at 298.15 K (kcal/mol): -1662.036652634
Atomization free energy at 298.15 K (kcal/mol): -1526.280100556