Molecule SMILES: CC(=O)NC(=O)C#C
Rotational constants A, B, C (GHz): 4.58286, 1.24057, 0.98228
Dipole moment mu (Debye): 5.945
Isotropic polarizability alpha (Bohr^3): 64.01
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0577
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1113.5082
Zero-point vibrational energy (Hartree): 0.092516
Internal energy at 0 K (Hartree): -398.617103
Internal energy at 298.15 K (Hartree): -398.608448
Enthalpy at 298.15 K (Hartree): -398.607504
Free energy at 298.15 K (Hartree): -398.651246
Heat capacity at 298.15 K (cal/mol K): 29.292
Atomization energy at 0 K (kcal/mol): -1360.978542231
Atomization energy at 298.15 K (kcal/mol): -1367.101775053
Atomization enthalpy at 298.15 K (kcal/mol): -1374.21333455
Atomization free energy at 298.15 K (kcal/mol): -1275.139076085