Molecule SMILES: CC(O)C#CC=O
Rotational constants A, B, C (GHz): 6.97497, 1.09311, 1.00852
Dipole moment mu (Debye): 3.0147
Isotropic polarizability alpha (Bohr^3): 61.63
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): -0.0659
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1107.6284
Zero-point vibrational energy (Hartree): 0.098897
Internal energy at 0 K (Hartree): -344.426799
Internal energy at 298.15 K (Hartree): -344.41858
Enthalpy at 298.15 K (Hartree): -344.417636
Free energy at 298.15 K (Hartree): -344.4602
Heat capacity at 298.15 K (cal/mol K): 27.125
Atomization energy at 0 K (kcal/mol): -1294.0132917871
Atomization energy at 298.15 K (kcal/mol): -1300.410118533
Atomization enthalpy at 298.15 K (kcal/mol): -1307.522305539
Atomization free energy at 298.15 K (kcal/mol): -1210.457958401