Molecule SMILES: CC1CNC(=NC1)C#N
Rotational constants A, B, C (GHz): 4.754, 0.98078, 0.84082
Dipole moment mu (Debye): 5.6065
Isotropic polarizability alpha (Bohr^3): 80.13
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1349.039
Zero-point vibrational energy (Hartree): 0.148932
Internal energy at 0 K (Hartree): -398.161378
Internal energy at 298.15 K (Hartree): -398.152365
Enthalpy at 298.15 K (Hartree): -398.151421
Free energy at 298.15 K (Hartree): -398.196077
Heat capacity at 298.15 K (cal/mol K): 32.448
Atomization energy at 0 K (kcal/mol): -1773.783455354
Atomization energy at 298.15 K (kcal/mol): -1784.125431183
Atomization enthalpy at 298.15 K (kcal/mol): -1794.201343196
Atomization free energy at 298.15 K (kcal/mol): -1652.319675769