Molecule SMILES: OCC#CC(O)CC#C
Rotational constants A, B, C (GHz): 4.40493, 0.58915, 0.54457
Dipole moment mu (Debye): 1.4616
Isotropic polarizability alpha (Bohr^3): 80.66
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1968.5961
Zero-point vibrational energy (Hartree): 0.131956
Internal energy at 0 K (Hartree): -421.745478
Internal energy at 298.15 K (Hartree): -421.734733
Enthalpy at 298.15 K (Hartree): -421.733789
Free energy at 298.15 K (Hartree): -421.783354
Heat capacity at 298.15 K (cal/mol K): 36.942
Atomization energy at 0 K (kcal/mol): -1685.948510588
Atomization energy at 298.15 K (kcal/mol): -1694.315715594
Atomization enthalpy at 298.15 K (kcal/mol): -1703.798631602
Atomization free energy at 298.15 K (kcal/mol): -1573.576081395