Molecule SMILES: OC1C2CC3OC1C23O
Rotational constants A, B, C (GHz): 2.75896, 1.64304, 1.59698
Dipole moment mu (Debye): 2.172
Isotropic polarizability alpha (Bohr^3): 66.6
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0533
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 922.1613
Zero-point vibrational energy (Hartree): 0.13661
Internal energy at 0 K (Hartree): -458.905334
Internal energy at 298.15 K (Hartree): -458.898149
Enthalpy at 298.15 K (Hartree): -458.897205
Free energy at 298.15 K (Hartree): -458.936521
Heat capacity at 298.15 K (cal/mol K): 29.33
Atomization energy at 0 K (kcal/mol): -1649.5837365291
Atomization energy at 298.15 K (kcal/mol): -1660.184246066
Atomization enthalpy at 298.15 K (kcal/mol): -1669.667162074
Atomization free energy at 298.15 K (kcal/mol): -1532.757875963