Molecule SMILES: O=CC1OC2COC12
Rotational constants A, B, C (GHz): 4.26803, 1.73939, 1.48125
Dipole moment mu (Debye): 3.3381
Isotropic polarizability alpha (Bohr^3): 57.32
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 836.1679
Zero-point vibrational energy (Hartree): 0.106234
Internal energy at 0 K (Hartree): -419.627027
Internal energy at 298.15 K (Hartree): -419.620211
Enthalpy at 298.15 K (Hartree): -419.619266
Free energy at 298.15 K (Hartree): -419.658737
Heat capacity at 298.15 K (cal/mol K): 24.387
Atomization energy at 0 K (kcal/mol): -1379.1342601281
Atomization energy at 298.15 K (kcal/mol): -1387.300034745
Atomization enthalpy at 298.15 K (kcal/mol): -1395.003962738
Atomization free energy at 298.15 K (kcal/mol): -1285.134666946