Molecule SMILES: CC(O)C#CC(N)=O
Rotational constants A, B, C (GHz): 4.82744, 0.86729, 0.75699
Dipole moment mu (Debye): 2.7482
Isotropic polarizability alpha (Bohr^3): 68.4
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1440.9077
Zero-point vibrational energy (Hartree): 0.116614
Internal energy at 0 K (Hartree): -399.798816
Internal energy at 298.15 K (Hartree): -399.789334
Enthalpy at 298.15 K (Hartree): -399.78839
Free energy at 298.15 K (Hartree): -399.834452
Heat capacity at 298.15 K (cal/mol K): 32.438
Atomization energy at 0 K (kcal/mol): -1474.6624652341
Atomization energy at 298.15 K (kcal/mol): -1482.043853601
Atomization enthalpy at 298.15 K (kcal/mol): -1490.341405108
Atomization free energy at 298.15 K (kcal/mol): -1376.388908253