Molecule SMILES: CC#CCC(C)C=O
Rotational constants A, B, C (GHz): 5.58856, 0.79682, 0.74428
Dipole moment mu (Debye): 2.9255
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1530.011
Zero-point vibrational energy (Hartree): 0.15013
Internal energy at 0 K (Hartree): -347.797049
Internal energy at 298.15 K (Hartree): -347.786925
Enthalpy at 298.15 K (Hartree): -347.78598
Free energy at 298.15 K (Hartree): -347.83411
Heat capacity at 298.15 K (cal/mol K): 33.642
Atomization energy at 0 K (kcal/mol): -1758.4910610241
Atomization energy at 298.15 K (kcal/mol): -1768.1365018631
Atomization enthalpy at 298.15 K (kcal/mol): -1778.212413876
Atomization free energy at 298.15 K (kcal/mol): -1641.6193923011