Molecule SMILES: OCC(O)C(=O)CC#C
Rotational constants A, B, C (GHz): 2.53339, 1.04362, 0.78659
Dipole moment mu (Debye): 2.6216
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1412.8839
Zero-point vibrational energy (Hartree): 0.13194
Internal energy at 0 K (Hartree): -458.933605
Internal energy at 298.15 K (Hartree): -458.923543
Enthalpy at 298.15 K (Hartree): -458.922599
Free energy at 298.15 K (Hartree): -458.969315
Heat capacity at 298.15 K (cal/mol K): 35.89
Atomization energy at 0 K (kcal/mol): -1667.3240434681
Atomization energy at 298.15 K (kcal/mol): -1676.119209612
Atomization enthalpy at 298.15 K (kcal/mol): -1685.60212562
Atomization free energy at 298.15 K (kcal/mol): -1553.336406109