Molecule SMILES: C#CC#CC(C=O)C=O
Rotational constants A, B, C (GHz): 3.08691, 0.74973, 0.61943
Dipole moment mu (Debye): 3.3899
Isotropic polarizability alpha (Bohr^3): 84.49
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0741
HOMO-LUMO gap (Hartree): 0.1802
Electronic spatial extent r2 (Bohr^2): 1665.367
Zero-point vibrational energy (Hartree): 0.084218
Internal energy at 0 K (Hartree): -419.376861
Internal energy at 298.15 K (Hartree): -419.367268
Enthalpy at 298.15 K (Hartree): -419.366324
Free energy at 298.15 K (Hartree): -419.413304
Heat capacity at 298.15 K (cal/mol K): 32.048
Atomization energy at 0 K (kcal/mol): -1455.3232653631
Atomization energy at 298.15 K (kcal/mol): -1460.8591497611
Atomization enthalpy at 298.15 K (kcal/mol): -1467.9700817491
Atomization free energy at 298.15 K (kcal/mol): -1368.793539317