Molecule SMILES: CC(C)C#CC(=O)C
Rotational constants A, B, C (GHz): 4.39639, 0.8757, 0.75695
Dipole moment mu (Debye): 3.6016
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0441
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1520.296
Zero-point vibrational energy (Hartree): 0.150397
Internal energy at 0 K (Hartree): -347.807615
Internal energy at 298.15 K (Hartree): -347.797622
Enthalpy at 298.15 K (Hartree): -347.796678
Free energy at 298.15 K (Hartree): -347.844599
Heat capacity at 298.15 K (cal/mol K): 33.994
Atomization energy at 0 K (kcal/mol): -1765.121321118
Atomization energy at 298.15 K (kcal/mol): -1774.8489656361
Atomization enthalpy at 298.15 K (kcal/mol): -1784.925505158
Atomization free energy at 298.15 K (kcal/mol): -1648.2013342021