Molecule SMILES: CC(CC#C)C=O
Rotational constants A, B, C (GHz): 6.14001, 1.3783, 1.21574
Dipole moment mu (Debye): 2.2671
Isotropic polarizability alpha (Bohr^3): 63.74
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 952.1718
Zero-point vibrational energy (Hartree): 0.121788
Internal energy at 0 K (Hartree): -308.497008
Internal energy at 298.15 K (Hartree): -308.488744
Enthalpy at 298.15 K (Hartree): -308.4878
Free energy at 298.15 K (Hartree): -308.530026
Heat capacity at 298.15 K (cal/mol K): 28.608
Atomization energy at 0 K (kcal/mol): -1474.403304017
Atomization energy at 298.15 K (kcal/mol): -1482.549625855
Atomization enthalpy at 298.15 K (kcal/mol): -1490.847804871
Atomization free energy at 298.15 K (kcal/mol): -1377.4926965841