Molecule SMILES: C#CC1NC1C#C
Rotational constants A, B, C (GHz): 4.01831, 2.32502, 1.60727
Dipole moment mu (Debye): 1.7135
Isotropic polarizability alpha (Bohr^3): 62.72
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 741.8895
Zero-point vibrational energy (Hartree): 0.088237
Internal energy at 0 K (Hartree): -286.134079
Internal energy at 298.15 K (Hartree): -286.12716
Enthalpy at 298.15 K (Hartree): -286.126216
Free energy at 298.15 K (Hartree): -286.16481
Heat capacity at 298.15 K (cal/mol K): 25.509
Atomization energy at 0 K (kcal/mol): -1235.076391489
Atomization energy at 298.15 K (kcal/mol): -1241.4010547
Atomization enthalpy at 298.15 K (kcal/mol): -1247.920245701
Atomization free energy at 298.15 K (kcal/mol): -1156.735030384