Molecule SMILES: CC#CCCNC(=O)N
Rotational constants A, B, C (GHz): 6.389, 0.53213, 0.51256
Dipole moment mu (Debye): 3.5297
Isotropic polarizability alpha (Bohr^3): 82.24
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.055
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 2143.0615
Zero-point vibrational energy (Hartree): 0.157885
Internal energy at 0 K (Hartree): -419.228832
Internal energy at 298.15 K (Hartree): -419.217784
Enthalpy at 298.15 K (Hartree): -419.216839
Free energy at 298.15 K (Hartree): -419.267647
Heat capacity at 298.15 K (cal/mol K): 37.54
Atomization energy at 0 K (kcal/mol): -1828.0397660211
Atomization energy at 298.15 K (kcal/mol): -1837.9933137791
Atomization enthalpy at 298.15 K (kcal/mol): -1848.661594288
Atomization free energy at 298.15 K (kcal/mol): -1702.5254158411