Molecule SMILES: CC(=O)N(C)C(=O)C#C
Rotational constants A, B, C (GHz): 3.21124, 1.17747, 0.8825
Dipole moment mu (Debye): 5.8609
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 1269.2762
Zero-point vibrational energy (Hartree): 0.120396
Internal energy at 0 K (Hartree): -437.891117
Internal energy at 298.15 K (Hartree): -437.881137
Enthalpy at 298.15 K (Hartree): -437.880193
Free energy at 298.15 K (Hartree): -437.92738
Heat capacity at 298.15 K (cal/mol K): 34.464
Atomization energy at 0 K (kcal/mol): -1628.7341224951
Atomization energy at 298.15 K (kcal/mol): -1636.692191633
Atomization enthalpy at 298.15 K (kcal/mol): -1645.5821116361
Atomization free energy at 298.15 K (kcal/mol): -1521.726895252