Molecule SMILES: CC(CCC#C)C=O
Rotational constants A, B, C (GHz): 4.44926, 0.87233, 0.76894
Dipole moment mu (Debye): 2.3849
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1442.6695
Zero-point vibrational energy (Hartree): 0.150147
Internal energy at 0 K (Hartree): -347.784625
Internal energy at 298.15 K (Hartree): -347.774918
Enthalpy at 298.15 K (Hartree): -347.773974
Free energy at 298.15 K (Hartree): -347.820268
Heat capacity at 298.15 K (cal/mol K): 33.566
Atomization energy at 0 K (kcal/mol): -1750.6948892081
Atomization energy at 298.15 K (kcal/mol): -1760.6020013001
Atomization enthalpy at 298.15 K (kcal/mol): -1770.678540822
Atomization free energy at 298.15 K (kcal/mol): -1632.9334127231