Molecule SMILES: O=C1COC2OCC=C12
Rotational constants A, B, C (GHz): 3.22929, 1.5874, 1.13106
Dipole moment mu (Debye): 1.8294
Isotropic polarizability alpha (Bohr^3): 69.03
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0681
HOMO-LUMO gap (Hartree): 0.1784
Electronic spatial extent r2 (Bohr^2): 1017.3235
Zero-point vibrational energy (Hartree): 0.113452
Internal energy at 0 K (Hartree): -457.770185
Internal energy at 298.15 K (Hartree): -457.763104
Enthalpy at 298.15 K (Hartree): -457.76216
Free energy at 298.15 K (Hartree): -457.802115
Heat capacity at 298.15 K (cal/mol K): 26.407
Atomization energy at 0 K (kcal/mol): -1565.1191426021
Atomization energy at 298.15 K (kcal/mol): -1574.007807587
Atomization enthalpy at 298.15 K (kcal/mol): -1582.304731585
Atomization free energy at 298.15 K (kcal/mol): -1462.130482995