Molecule SMILES: CCC(=O)OCCC#C
Rotational constants A, B, C (GHz): 7.13877, 0.5734, 0.5378
Dipole moment mu (Debye): 1.796
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 2026.6
Zero-point vibrational energy (Hartree): 0.155653
Internal energy at 0 K (Hartree): -423.03633
Internal energy at 298.15 K (Hartree): -423.025637
Enthalpy at 298.15 K (Hartree): -423.024693
Free energy at 298.15 K (Hartree): -423.074254
Heat capacity at 298.15 K (cal/mol K): 36.452
Atomization energy at 0 K (kcal/mol): -1868.1181383421
Atomization energy at 298.15 K (kcal/mol): -1878.2950793041
Atomization enthalpy at 298.15 K (kcal/mol): -1888.963987322
Atomization free energy at 298.15 K (kcal/mol): -1742.404867809