Molecule SMILES: O=C1OC2COC2C=C1
Rotational constants A, B, C (GHz): 3.52739, 1.48093, 1.18439
Dipole moment mu (Debye): 3.0543
Isotropic polarizability alpha (Bohr^3): 66.9
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): -0.06
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1000.3141
Zero-point vibrational energy (Hartree): 0.114272
Internal energy at 0 K (Hartree): -457.778445
Internal energy at 298.15 K (Hartree): -457.771518
Enthalpy at 298.15 K (Hartree): -457.770574
Free energy at 298.15 K (Hartree): -457.810239
Heat capacity at 298.15 K (cal/mol K): 26.206
Atomization energy at 0 K (kcal/mol): -1570.302366942
Atomization energy at 298.15 K (kcal/mol): -1579.287668313
Atomization enthalpy at 298.15 K (kcal/mol): -1587.584592311
Atomization free energy at 298.15 K (kcal/mol): -1467.2283661111