Molecule SMILES: CN1CC1C1=NNC=N1
Rotational constants A, B, C (GHz): 3.90892, 1.15395, 1.08581
Dipole moment mu (Debye): 3.7596
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1154.0917
Zero-point vibrational energy (Hartree): 0.138457
Internal energy at 0 K (Hartree): -414.178989
Internal energy at 298.15 K (Hartree): -414.171191
Enthalpy at 298.15 K (Hartree): -414.170247
Free energy at 298.15 K (Hartree): -414.211871
Heat capacity at 298.15 K (cal/mol K): 29.013
Atomization energy at 0 K (kcal/mol): -1636.230345009
Atomization energy at 298.15 K (kcal/mol): -1646.4455640201
Atomization enthalpy at 298.15 K (kcal/mol): -1655.928480028
Atomization free energy at 298.15 K (kcal/mol): -1520.003755538