Molecule SMILES: CC1NC2C(NC12)C#N
Rotational constants A, B, C (GHz): 4.69386, 1.03879, 0.95558
Dipole moment mu (Debye): 3.6836
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1244.8601
Zero-point vibrational energy (Hartree): 0.148965
Internal energy at 0 K (Hartree): -398.089421
Internal energy at 298.15 K (Hartree): -398.081232
Enthalpy at 298.15 K (Hartree): -398.080288
Free energy at 298.15 K (Hartree): -398.122258
Heat capacity at 298.15 K (cal/mol K): 31.238
Atomization energy at 0 K (kcal/mol): -1728.629790241
Atomization energy at 298.15 K (kcal/mol): -1739.488833486
Atomization enthalpy at 298.15 K (kcal/mol): -1749.564745499
Atomization free energy at 298.15 K (kcal/mol): -1605.997588898