Molecule SMILES: O=CC1OC11COC1=O
Rotational constants A, B, C (GHz): 3.4489, 1.05544, 0.97307
Dipole moment mu (Debye): 2.8288
Isotropic polarizability alpha (Bohr^3): 60.97
HOMO energy (Hartree): -0.2845
LUMO energy (Hartree): -0.0707
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1181.4091
Zero-point vibrational energy (Hartree): 0.087043
Internal energy at 0 K (Hartree): -493.694318
Internal energy at 298.15 K (Hartree): -493.686545
Enthalpy at 298.15 K (Hartree): -493.6856
Free energy at 298.15 K (Hartree): -493.727404
Heat capacity at 298.15 K (cal/mol K): 27.278
Atomization energy at 0 K (kcal/mol): -1381.1786844501
Atomization energy at 298.15 K (kcal/mol): -1387.85538021
Atomization enthalpy at 298.15 K (kcal/mol): -1394.965684689
Atomization free energy at 298.15 K (kcal/mol): -1292.0303633471