Molecule SMILES: NC1(CNC1C#C)C#N
Rotational constants A, B, C (GHz): 2.35181, 1.37215, 1.13689
Dipole moment mu (Debye): 3.6713
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1122.2118
Zero-point vibrational energy (Hartree): 0.12393
Internal energy at 0 K (Hartree): -396.869557
Internal energy at 298.15 K (Hartree): -396.86066
Enthalpy at 298.15 K (Hartree): -396.859715
Free energy at 298.15 K (Hartree): -396.903066
Heat capacity at 298.15 K (cal/mol K): 33.04
Atomization energy at 0 K (kcal/mol): -1591.005771379
Atomization energy at 298.15 K (kcal/mol): -1599.643432764
Atomization enthalpy at 298.15 K (kcal/mol): -1608.532725258
Atomization free energy at 298.15 K (kcal/mol): -1482.166217856