Molecule SMILES: OC(C#C)C#CC1CN1
Rotational constants A, B, C (GHz): 3.28625, 0.73594, 0.64649
Dipole moment mu (Debye): 1.6169
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1702.2922
Zero-point vibrational energy (Hartree): 0.122212
Internal energy at 0 K (Hartree): -400.63777
Internal energy at 298.15 K (Hartree): -400.628173
Enthalpy at 298.15 K (Hartree): -400.627229
Free energy at 298.15 K (Hartree): -400.67391
Heat capacity at 298.15 K (cal/mol K): 33.843
Atomization energy at 0 K (kcal/mol): -1606.4324526351
Atomization energy at 298.15 K (kcal/mol): -1614.6314852291
Atomization enthalpy at 298.15 K (kcal/mol): -1623.521405232
Atomization free energy at 298.15 K (kcal/mol): -1499.6040654571