Molecule SMILES: O=C1OC2C3OC12C=C3
Rotational constants A, B, C (GHz): 3.88793, 1.539, 1.49969
Dipole moment mu (Debye): 3.3455
Isotropic polarizability alpha (Bohr^3): 62.86
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): -0.0568
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 870.9609
Zero-point vibrational energy (Hartree): 0.088158
Internal energy at 0 K (Hartree): -456.424395
Internal energy at 298.15 K (Hartree): -456.418055
Enthalpy at 298.15 K (Hartree): -456.417111
Free energy at 298.15 K (Hartree): -456.454997
Heat capacity at 298.15 K (cal/mol K): 25.363
Atomization energy at 0 K (kcal/mol): -1348.4754254061
Atomization energy at 298.15 K (kcal/mol): -1356.051969072
Atomization enthalpy at 298.15 K (kcal/mol): -1363.16290106
Atomization free energy at 298.15 K (kcal/mol): -1258.024395619