Molecule SMILES: O=C1COC23CC12OC3
Rotational constants A, B, C (GHz): 2.67725, 1.91802, 1.48212
Dipole moment mu (Debye): 2.8202
Isotropic polarizability alpha (Bohr^3): 64.61
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 894.3407
Zero-point vibrational energy (Hartree): 0.112303
Internal energy at 0 K (Hartree): -457.698885
Internal energy at 298.15 K (Hartree): -457.69193
Enthalpy at 298.15 K (Hartree): -457.690986
Free energy at 298.15 K (Hartree): -457.730317
Heat capacity at 298.15 K (cal/mol K): 27.023
Atomization energy at 0 K (kcal/mol): -1520.3777509021
Atomization energy at 298.15 K (kcal/mol): -1529.3454820211
Atomization enthalpy at 298.15 K (kcal/mol): -1537.642406019
Atomization free energy at 298.15 K (kcal/mol): -1417.0765918131