Molecule SMILES: CCC#CC(C)C=O
Rotational constants A, B, C (GHz): 3.80811, 0.86477, 0.7412
Dipole moment mu (Debye): 2.833
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1552.4201
Zero-point vibrational energy (Hartree): 0.150587
Internal energy at 0 K (Hartree): -347.796123
Internal energy at 298.15 K (Hartree): -347.786131
Enthalpy at 298.15 K (Hartree): -347.785186
Free energy at 298.15 K (Hartree): -347.834325
Heat capacity at 298.15 K (cal/mol K): 33.493
Atomization energy at 0 K (kcal/mol): -1757.9099876901
Atomization energy at 298.15 K (kcal/mol): -1767.6382597171
Atomization enthalpy at 298.15 K (kcal/mol): -1777.71417173
Atomization free energy at 298.15 K (kcal/mol): -1641.754306736