Molecule SMILES: OCCC(CC=O)C#C
Rotational constants A, B, C (GHz): 2.73109, 0.76153, 0.6222
Dipole moment mu (Debye): 3.1626
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1740.7664
Zero-point vibrational energy (Hartree): 0.155129
Internal energy at 0 K (Hartree): -422.993285
Internal energy at 298.15 K (Hartree): -422.982493
Enthalpy at 298.15 K (Hartree): -422.981549
Free energy at 298.15 K (Hartree): -423.03054
Heat capacity at 298.15 K (cal/mol K): 37.12
Atomization energy at 0 K (kcal/mol): -1841.1070134371
Atomization energy at 298.15 K (kcal/mol): -1851.221831008
Atomization enthalpy at 298.15 K (kcal/mol): -1861.890739026
Atomization free energy at 298.15 K (kcal/mol): -1714.9739393831