Molecule SMILES: CC(N)(C#C)C(O)C#N
Rotational constants A, B, C (GHz): 2.66293, 1.24112, 1.05806
Dipole moment mu (Debye): 3.9589
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1173.6715
Zero-point vibrational energy (Hartree): 0.132677
Internal energy at 0 K (Hartree): -417.968867
Internal energy at 298.15 K (Hartree): -417.958528
Enthalpy at 298.15 K (Hartree): -417.957584
Free energy at 298.15 K (Hartree): -418.003631
Heat capacity at 298.15 K (cal/mol K): 37.627
Atomization energy at 0 K (kcal/mol): -1665.25200875
Atomization energy at 298.15 K (kcal/mol): -1673.8733549011
Atomization enthalpy at 298.15 K (kcal/mol): -1683.356270909
Atomization free energy at 298.15 K (kcal/mol): -1550.566581383