Molecule SMILES: CC(C#C)C(C)C#N
Rotational constants A, B, C (GHz): 2.41447, 1.86566, 1.11072
Dipole moment mu (Debye): 4.1232
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2733
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1063.8191
Zero-point vibrational energy (Hartree): 0.139788
Internal energy at 0 K (Hartree): -326.714429
Internal energy at 298.15 K (Hartree): -326.705193
Enthalpy at 298.15 K (Hartree): -326.704249
Free energy at 298.15 K (Hartree): -326.748199
Heat capacity at 298.15 K (cal/mol K): 33.165
Atomization energy at 0 K (kcal/mol): -1694.717948863
Atomization energy at 298.15 K (kcal/mol): -1704.0320649501
Atomization enthalpy at 298.15 K (kcal/mol): -1713.515608467
Atomization free energy at 298.15 K (kcal/mol): -1582.4145456601