Molecule SMILES: CC(O)C(C)CC#C
Rotational constants A, B, C (GHz): 3.78733, 1.12983, 0.93526
Dipole moment mu (Debye): 1.5315
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1268.5124
Zero-point vibrational energy (Hartree): 0.173638
Internal energy at 0 K (Hartree): -348.978599
Internal energy at 298.15 K (Hartree): -348.96862
Enthalpy at 298.15 K (Hartree): -348.967676
Free energy at 298.15 K (Hartree): -349.013129
Heat capacity at 298.15 K (cal/mol K): 36.671
Atomization energy at 0 K (kcal/mol): -1872.07270006
Atomization energy at 298.15 K (kcal/mol): -1883.586235192
Atomization enthalpy at 298.15 K (kcal/mol): -1894.848766724
Atomization free energy at 298.15 K (kcal/mol): -1740.241844286