Molecule SMILES: CC(C#C)C(C=O)C=O
Rotational constants A, B, C (GHz): 1.89287, 1.44561, 0.88238
Dipole moment mu (Debye): 1.7221
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.06
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 1284.5448
Zero-point vibrational energy (Hartree): 0.130942
Internal energy at 0 K (Hartree): -421.807708
Internal energy at 298.15 K (Hartree): -421.797583
Enthalpy at 298.15 K (Hartree): -421.796639
Free energy at 298.15 K (Hartree): -421.843575
Heat capacity at 298.15 K (cal/mol K): 35.167
Atomization energy at 0 K (kcal/mol): -1724.9983956581
Atomization energy at 298.15 K (kcal/mol): -1733.7546562441
Atomization enthalpy at 298.15 K (kcal/mol): -1743.2375722521
Atomization free energy at 298.15 K (kcal/mol): -1611.3653008841