Molecule SMILES: NC(C#N)C(O)CC#C
Rotational constants A, B, C (GHz): 3.61877, 0.86694, 0.79795
Dipole moment mu (Debye): 5.577
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1429.0959
Zero-point vibrational energy (Hartree): 0.133884
Internal energy at 0 K (Hartree): -417.972226
Internal energy at 298.15 K (Hartree): -417.9622
Enthalpy at 298.15 K (Hartree): -417.961256
Free energy at 298.15 K (Hartree): -418.007389
Heat capacity at 298.15 K (cal/mol K): 36.085
Atomization energy at 0 K (kcal/mol): -1667.359811481
Atomization energy at 298.15 K (kcal/mol): -1676.177567949
Atomization enthalpy at 298.15 K (kcal/mol): -1685.660483957
Atomization free energy at 298.15 K (kcal/mol): -1552.924760205