Molecule SMILES: NCC(CO)(C#C)C#N
Rotational constants A, B, C (GHz): 1.69548, 1.57022, 1.15363
Dipole moment mu (Debye): 5.4921
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1160.2302
Zero-point vibrational energy (Hartree): 0.134908
Internal energy at 0 K (Hartree): -417.965303
Internal energy at 298.15 K (Hartree): -417.955486
Enthalpy at 298.15 K (Hartree): -417.954542
Free energy at 298.15 K (Hartree): -417.999818
Heat capacity at 298.15 K (cal/mol K): 35.71
Atomization energy at 0 K (kcal/mol): -1663.015566674
Atomization energy at 298.15 K (kcal/mol): -1671.964472523
Atomization enthalpy at 298.15 K (kcal/mol): -1681.447388531
Atomization free energy at 298.15 K (kcal/mol): -1548.173889566