Molecule SMILES: CC1NC2CNC12C#N
Rotational constants A, B, C (GHz): 2.20052, 1.64727, 1.2688
Dipole moment mu (Debye): 2.7847
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1069.4799
Zero-point vibrational energy (Hartree): 0.148931
Internal energy at 0 K (Hartree): -398.091761
Internal energy at 298.15 K (Hartree): -398.083521
Enthalpy at 298.15 K (Hartree): -398.082577
Free energy at 298.15 K (Hartree): -398.124419
Heat capacity at 298.15 K (cal/mol K): 31.583
Atomization energy at 0 K (kcal/mol): -1730.098161301
Atomization energy at 298.15 K (kcal/mol): -1740.9252015871
Atomization enthalpy at 298.15 K (kcal/mol): -1751.0011136
Atomization free energy at 298.15 K (kcal/mol): -1607.353635847