Molecule SMILES: CC#CC1NC1C#C
Rotational constants A, B, C (GHz): 3.17268, 1.30096, 0.98289
Dipole moment mu (Debye): 1.437
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1183.5669
Zero-point vibrational energy (Hartree): 0.116536
Internal energy at 0 K (Hartree): -325.434897
Internal energy at 298.15 K (Hartree): -325.426093
Enthalpy at 298.15 K (Hartree): -325.425148
Free energy at 298.15 K (Hartree): -325.470222
Heat capacity at 298.15 K (cal/mol K): 30.588
Atomization energy at 0 K (kcal/mol): -1519.651722989
Atomization energy at 298.15 K (kcal/mol): -1527.459817476
Atomization enthalpy at 298.15 K (kcal/mol): -1535.756741474
Atomization free energy at 298.15 K (kcal/mol): -1421.695058053