Molecule SMILES: CC1NC=NC1(C)C#N
Rotational constants A, B, C (GHz): 2.29344, 1.54959, 1.33973
Dipole moment mu (Debye): 5.7949
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1060.93
Zero-point vibrational energy (Hartree): 0.148266
Internal energy at 0 K (Hartree): -398.159035
Internal energy at 298.15 K (Hartree): -398.150279
Enthalpy at 298.15 K (Hartree): -398.149334
Free energy at 298.15 K (Hartree): -398.192154
Heat capacity at 298.15 K (cal/mol K): 33.057
Atomization energy at 0 K (kcal/mol): -1772.313201767
Atomization energy at 298.15 K (kcal/mol): -1782.8164474091
Atomization enthalpy at 298.15 K (kcal/mol): -1792.891731913
Atomization free energy at 298.15 K (kcal/mol): -1649.857957962