Molecule SMILES: CC(CCC=O)C#C
Rotational constants A, B, C (GHz): 4.80539, 0.8432, 0.75496
Dipole moment mu (Debye): 2.3246
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1461.8673
Zero-point vibrational energy (Hartree): 0.150318
Internal energy at 0 K (Hartree): -347.784626
Internal energy at 298.15 K (Hartree): -347.775065
Enthalpy at 298.15 K (Hartree): -347.77412
Free energy at 298.15 K (Hartree): -347.819775
Heat capacity at 298.15 K (cal/mol K): 33.402
Atomization energy at 0 K (kcal/mol): -1750.6955167171
Atomization energy at 298.15 K (kcal/mol): -1760.6942451231
Atomization enthalpy at 298.15 K (kcal/mol): -1770.770157136
Atomization free energy at 298.15 K (kcal/mol): -1632.6240507861