Molecule SMILES: CC1(CNC(N)=N1)C#N
Rotational constants A, B, C (GHz): 2.96504, 1.19254, 1.13435
Dipole moment mu (Debye): 6.0281
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1154.2242
Zero-point vibrational energy (Hartree): 0.137616
Internal energy at 0 K (Hartree): -414.225871
Internal energy at 298.15 K (Hartree): -414.217161
Enthalpy at 298.15 K (Hartree): -414.216217
Free energy at 298.15 K (Hartree): -414.259307
Heat capacity at 298.15 K (cal/mol K): 32.748
Atomization energy at 0 K (kcal/mol): -1665.649221947
Atomization energy at 298.15 K (kcal/mol): -1675.29215275
Atomization enthalpy at 298.15 K (kcal/mol): -1684.775068758
Atomization free energy at 298.15 K (kcal/mol): -1549.770272462