Molecule SMILES: CC(C)C#CC=O
Rotational constants A, B, C (GHz): 6.82142, 1.0937, 0.97883
Dipole moment mu (Debye): 3.8667
Isotropic polarizability alpha (Bohr^3): 69
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0578
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1162.9692
Zero-point vibrational energy (Hartree): 0.122415
Internal energy at 0 K (Hartree): -308.505951
Internal energy at 298.15 K (Hartree): -308.497379
Enthalpy at 298.15 K (Hartree): -308.496434
Free energy at 298.15 K (Hartree): -308.54241
Heat capacity at 298.15 K (cal/mol K): 28.339
Atomization energy at 0 K (kcal/mol): -1480.015117004
Atomization energy at 298.15 K (kcal/mol): -1487.9681660701
Atomization enthalpy at 298.15 K (kcal/mol): -1496.265717577
Atomization free energy at 298.15 K (kcal/mol): -1385.2637680401