Molecule SMILES: OCC(O)C(O)CC#C
Rotational constants A, B, C (GHz): 4.21546, 0.77494, 0.68217
Dipole moment mu (Debye): 1.1075
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0435
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1604.6679
Zero-point vibrational energy (Hartree): 0.156057
Internal energy at 0 K (Hartree): -460.119134
Internal energy at 298.15 K (Hartree): -460.108697
Enthalpy at 298.15 K (Hartree): -460.107752
Free energy at 298.15 K (Hartree): -460.154805
Heat capacity at 298.15 K (cal/mol K): 38.098
Atomization energy at 0 K (kcal/mol): -1783.402540815
Atomization energy at 298.15 K (kcal/mol): -1793.739496572
Atomization enthalpy at 298.15 K (kcal/mol): -1804.407777081
Atomization free energy at 298.15 K (kcal/mol): -1656.019468833