Molecule SMILES: O=CC1OC2C1OC2=O
Rotational constants A, B, C (GHz): 3.44314, 1.26915, 1.14443
Dipole moment mu (Debye): 3.5537
Isotropic polarizability alpha (Bohr^3): 58.25
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): -0.0589
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1036.8918
Zero-point vibrational energy (Hartree): 0.087824
Internal energy at 0 K (Hartree): -493.686671
Internal energy at 298.15 K (Hartree): -493.679347
Enthalpy at 298.15 K (Hartree): -493.678403
Free energy at 298.15 K (Hartree): -493.719425
Heat capacity at 298.15 K (cal/mol K): 25.998
Atomization energy at 0 K (kcal/mol): -1376.3801231271
Atomization energy at 298.15 K (kcal/mol): -1383.338570428
Atomization enthalpy at 298.15 K (kcal/mol): -1390.449502416
Atomization free energy at 298.15 K (kcal/mol): -1287.0234690361