Molecule SMILES: CC(CC#C)C(C)=O
Rotational constants A, B, C (GHz): 4.29755, 1.10008, 1.00079
Dipole moment mu (Debye): 2.4348
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1210.3639
Zero-point vibrational energy (Hartree): 0.149884
Internal energy at 0 K (Hartree): -347.799022
Internal energy at 298.15 K (Hartree): -347.789286
Enthalpy at 298.15 K (Hartree): -347.788342
Free energy at 298.15 K (Hartree): -347.834056
Heat capacity at 298.15 K (cal/mol K): 34.247
Atomization energy at 0 K (kcal/mol): -1759.729136281
Atomization energy at 298.15 K (kcal/mol): -1769.6180506121
Atomization enthalpy at 298.15 K (kcal/mol): -1779.694590134
Atomization free energy at 298.15 K (kcal/mol): -1641.585506815