Molecule SMILES: OCCOC(C=O)C#C
Rotational constants A, B, C (GHz): 2.33154, 0.93855, 0.75946
Dipole moment mu (Debye): 1.9039
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0489
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1503.6414
Zero-point vibrational energy (Hartree): 0.131327
Internal energy at 0 K (Hartree): -458.907271
Internal energy at 298.15 K (Hartree): -458.89697
Enthalpy at 298.15 K (Hartree): -458.896026
Free energy at 298.15 K (Hartree): -458.94432
Heat capacity at 298.15 K (cal/mol K): 35.213
Atomization energy at 0 K (kcal/mol): -1650.7992214621
Atomization energy at 298.15 K (kcal/mol): -1659.444412955
Atomization enthalpy at 298.15 K (kcal/mol): -1668.927328963
Atomization free energy at 298.15 K (kcal/mol): -1537.651818654