Molecule SMILES: CN(C)C(=O)NCC#C
Rotational constants A, B, C (GHz): 3.23438, 0.86454, 0.77866
Dipole moment mu (Debye): 3.6301
Isotropic polarizability alpha (Bohr^3): 80.18
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1532.0011
Zero-point vibrational energy (Hartree): 0.156938
Internal energy at 0 K (Hartree): -419.201046
Internal energy at 298.15 K (Hartree): -419.190233
Enthalpy at 298.15 K (Hartree): -419.189289
Free energy at 298.15 K (Hartree): -419.238316
Heat capacity at 298.15 K (cal/mol K): 37.239
Atomization energy at 0 K (kcal/mol): -1810.603800947
Atomization energy at 298.15 K (kcal/mol): -1820.70481332
Atomization enthalpy at 298.15 K (kcal/mol): -1831.373721338
Atomization free energy at 298.15 K (kcal/mol): -1684.119949362