Molecule SMILES: CC(COCC=O)C#C
Rotational constants A, B, C (GHz): 5.37977, 0.5796, 0.53786
Dipole moment mu (Debye): 2.1804
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1974.2889
Zero-point vibrational energy (Hartree): 0.154287
Internal energy at 0 K (Hartree): -422.98975
Internal energy at 298.15 K (Hartree): -422.978958
Enthalpy at 298.15 K (Hartree): -422.978014
Free energy at 298.15 K (Hartree): -423.027178
Heat capacity at 298.15 K (cal/mol K): 36.803
Atomization energy at 0 K (kcal/mol): -1838.8887691221
Atomization energy at 298.15 K (kcal/mol): -1849.003586693
Atomization enthalpy at 298.15 K (kcal/mol): -1859.672494711
Atomization free energy at 298.15 K (kcal/mol): -1712.864254125