Molecule SMILES: C#CC#CC(=O)NC=O
Rotational constants A, B, C (GHz): 7.62074, 0.6123, 0.56677
Dipole moment mu (Debye): 6.0767
Isotropic polarizability alpha (Bohr^3): 83.91
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.0856
HOMO-LUMO gap (Hartree): 0.1804
Electronic spatial extent r2 (Bohr^2): 1783.1249
Zero-point vibrational energy (Hartree): 0.074843
Internal energy at 0 K (Hartree): -435.469396
Internal energy at 298.15 K (Hartree): -435.460386
Enthalpy at 298.15 K (Hartree): -435.459441
Free energy at 298.15 K (Hartree): -435.504328
Heat capacity at 298.15 K (cal/mol K): 30.544
Atomization energy at 0 K (kcal/mol): -1364.785639334
Atomization energy at 298.15 K (kcal/mol): -1369.7981812261
Atomization enthalpy at 298.15 K (kcal/mol): -1376.3154897
Atomization free energy at 298.15 K (kcal/mol): -1283.685121156