Molecule SMILES: CC#CC(=O)NC=O
Rotational constants A, B, C (GHz): 7.44734, 0.87925, 0.79029
Dipole moment mu (Debye): 6.6883
Isotropic polarizability alpha (Bohr^3): 68.27
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0558
HOMO-LUMO gap (Hartree): 0.2008
Electronic spatial extent r2 (Bohr^2): 1367.9699
Zero-point vibrational energy (Hartree): 0.093184
Internal energy at 0 K (Hartree): -398.620724
Internal energy at 298.15 K (Hartree): -398.611823
Enthalpy at 298.15 K (Hartree): -398.610879
Free energy at 298.15 K (Hartree): -398.65693
Heat capacity at 298.15 K (cal/mol K): 28.543
Atomization energy at 0 K (kcal/mol): -1363.2507523201
Atomization energy at 298.15 K (kcal/mol): -1369.2196179281
Atomization enthalpy at 298.15 K (kcal/mol): -1376.331177425
Atomization free energy at 298.15 K (kcal/mol): -1278.705837241