Molecule SMILES: O=C1OCOC1CC#C
Rotational constants A, B, C (GHz): 3.37619, 1.11796, 0.87175
Dipole moment mu (Debye): 2.4367
Isotropic polarizability alpha (Bohr^3): 67.03
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1254.5539
Zero-point vibrational energy (Hartree): 0.111477
Internal energy at 0 K (Hartree): -457.762328
Internal energy at 298.15 K (Hartree): -457.754029
Enthalpy at 298.15 K (Hartree): -457.753085
Free energy at 298.15 K (Hartree): -457.79605
Heat capacity at 298.15 K (cal/mol K): 29.666
Atomization energy at 0 K (kcal/mol): -1560.1888043891
Atomization energy at 298.15 K (kcal/mol): -1568.3131634121
Atomization enthalpy at 298.15 K (kcal/mol): -1576.61008741
Atomization free energy at 298.15 K (kcal/mol): -1458.32464091