Molecule SMILES: C#CC1C2NCC12C#N
Rotational constants A, B, C (GHz): 2.79863, 1.33234, 1.08669
Dipole moment mu (Debye): 3.3313
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1110.1648
Zero-point vibrational energy (Hartree): 0.112607
Internal energy at 0 K (Hartree): -379.597037
Internal energy at 298.15 K (Hartree): -379.589032
Enthalpy at 298.15 K (Hartree): -379.588088
Free energy at 298.15 K (Hartree): -379.629631
Heat capacity at 298.15 K (cal/mol K): 30.181
Atomization energy at 0 K (kcal/mol): -1568.943809957
Atomization energy at 298.15 K (kcal/mol): -1577.253284135
Atomization enthalpy at 298.15 K (kcal/mol): -1585.550208133
Atomization free energy at 298.15 K (kcal/mol): -1466.5236735041