Molecule SMILES: CN(CCC#C)C(=O)N
Rotational constants A, B, C (GHz): 3.59279, 0.83016, 0.71084
Dipole moment mu (Debye): 3.9779
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.052
HOMO-LUMO gap (Hartree): 0.2856
Electronic spatial extent r2 (Bohr^2): 1574.6403
Zero-point vibrational energy (Hartree): 0.157664
Internal energy at 0 K (Hartree): -419.210183
Internal energy at 298.15 K (Hartree): -419.199689
Enthalpy at 298.15 K (Hartree): -419.198745
Free energy at 298.15 K (Hartree): -419.246515
Heat capacity at 298.15 K (cal/mol K): 37.207
Atomization energy at 0 K (kcal/mol): -1816.33735068
Atomization energy at 298.15 K (kcal/mol): -1826.638538424
Atomization enthalpy at 298.15 K (kcal/mol): -1837.307446442
Atomization free energy at 298.15 K (kcal/mol): -1689.264895653