Molecule SMILES: CNC12CNC1C2C#N
Rotational constants A, B, C (GHz): 2.33531, 1.43498, 1.10357
Dipole moment mu (Debye): 5.6067
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1155.8123
Zero-point vibrational energy (Hartree): 0.148237
Internal energy at 0 K (Hartree): -398.075768
Internal energy at 298.15 K (Hartree): -398.066962
Enthalpy at 298.15 K (Hartree): -398.066018
Free energy at 298.15 K (Hartree): -398.109613
Heat capacity at 298.15 K (cal/mol K): 32.461
Atomization energy at 0 K (kcal/mol): -1720.062409864
Atomization energy at 298.15 K (kcal/mol): -1730.534280056
Atomization enthalpy at 298.15 K (kcal/mol): -1740.610192069
Atomization free energy at 298.15 K (kcal/mol): -1598.062737593