Molecule SMILES: CC(NC(C)=O)C#C
Rotational constants A, B, C (GHz): 3.70747, 1.18043, 1.02412
Dipole moment mu (Debye): 3.163
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1187.7433
Zero-point vibrational energy (Hartree): 0.139031
Internal energy at 0 K (Hartree): -363.868168
Internal energy at 298.15 K (Hartree): -363.858398
Enthalpy at 298.15 K (Hartree): -363.857454
Free energy at 298.15 K (Hartree): -363.904409
Heat capacity at 298.15 K (cal/mol K): 33.706
Atomization energy at 0 K (kcal/mol): -1654.5147022511
Atomization energy at 298.15 K (kcal/mol): -1663.4931010231
Atomization enthalpy at 298.15 K (kcal/mol): -1672.97664454
Atomization free energy at 298.15 K (kcal/mol): -1543.505850115