Molecule SMILES: CN(C)C(=O)C#C
Rotational constants A, B, C (GHz): 4.41507, 2.20494, 1.49827
Dipole moment mu (Debye): 3.6272
Isotropic polarizability alpha (Bohr^3): 62.94
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 793.6405
Zero-point vibrational energy (Hartree): 0.111252
Internal energy at 0 K (Hartree): -324.565412
Internal energy at 298.15 K (Hartree): -324.557264
Enthalpy at 298.15 K (Hartree): -324.55632
Free energy at 298.15 K (Hartree): -324.597719
Heat capacity at 298.15 K (cal/mol K): 27.873
Atomization energy at 0 K (kcal/mol): -1368.723258309
Atomization energy at 298.15 K (kcal/mol): -1376.053190938
Atomization enthalpy at 298.15 K (kcal/mol): -1383.758373949
Atomization free energy at 298.15 K (kcal/mol): -1277.743865944