Molecule SMILES: CCCC(=O)OCC#C
Rotational constants A, B, C (GHz): 5.43864, 0.60488, 0.55171
Dipole moment mu (Debye): 1.3708
Isotropic polarizability alpha (Bohr^3): 79.84
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 1993.6425
Zero-point vibrational energy (Hartree): 0.155485
Internal energy at 0 K (Hartree): -423.030661
Internal energy at 298.15 K (Hartree): -423.02002
Enthalpy at 298.15 K (Hartree): -423.019076
Free energy at 298.15 K (Hartree): -423.068802
Heat capacity at 298.15 K (cal/mol K): 36.4
Atomization energy at 0 K (kcal/mol): -1864.5607898211
Atomization energy at 298.15 K (kcal/mol): -1874.770361251
Atomization enthalpy at 298.15 K (kcal/mol): -1885.439269269
Atomization free energy at 298.15 K (kcal/mol): -1738.983688741