Molecule SMILES: CC1CN1C(C#C)C#C
Rotational constants A, B, C (GHz): 2.14654, 1.40624, 0.93466
Dipole moment mu (Debye): 1.612
Isotropic polarizability alpha (Bohr^3): 84.23
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1273.1473
Zero-point vibrational energy (Hartree): 0.143696
Internal energy at 0 K (Hartree): -364.697996
Internal energy at 298.15 K (Hartree): -364.688206
Enthalpy at 298.15 K (Hartree): -364.687262
Free energy at 298.15 K (Hartree): -364.73275
Heat capacity at 298.15 K (cal/mol K): 36.154
Atomization energy at 0 K (kcal/mol): -1780.558042518
Atomization energy at 298.15 K (kcal/mol): -1790.413698872
Atomization enthalpy at 298.15 K (kcal/mol): -1800.489610885
Atomization free energy at 298.15 K (kcal/mol): -1659.744989766