Molecule SMILES: CN1CC1C1=CNC=N1
Rotational constants A, B, C (GHz): 3.85862, 1.12881, 1.05845
Dipole moment mu (Debye): 4.18
Isotropic polarizability alpha (Bohr^3): 79.63
HOMO energy (Hartree): -0.2043
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1189.2352
Zero-point vibrational energy (Hartree): 0.149852
Internal energy at 0 K (Hartree): -398.134245
Internal energy at 298.15 K (Hartree): -398.126241
Enthalpy at 298.15 K (Hartree): -398.125297
Free energy at 298.15 K (Hartree): -398.167128
Heat capacity at 298.15 K (cal/mol K): 30.377
Atomization energy at 0 K (kcal/mol): -1756.7572536571
Atomization energy at 298.15 K (kcal/mol): -1767.732386067
Atomization enthalpy at 298.15 K (kcal/mol): -1777.80829808
Atomization free energy at 298.15 K (kcal/mol): -1634.153917728