Molecule SMILES: CCN(CC#C)C(=O)N
Rotational constants A, B, C (GHz): 2.01764, 1.27384, 0.89289
Dipole moment mu (Debye): 3.7856
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0403
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1347.2747
Zero-point vibrational energy (Hartree): 0.15757
Internal energy at 0 K (Hartree): -419.208638
Internal energy at 298.15 K (Hartree): -419.198291
Enthalpy at 298.15 K (Hartree): -419.197347
Free energy at 298.15 K (Hartree): -419.244755
Heat capacity at 298.15 K (cal/mol K): 37.24
Atomization energy at 0 K (kcal/mol): -1815.3678492751
Atomization energy at 298.15 K (kcal/mol): -1825.761280842
Atomization enthalpy at 298.15 K (kcal/mol): -1836.43018886
Atomization free energy at 298.15 K (kcal/mol): -1688.1604798131