Molecule SMILES: CC12OC3C1CCOC23
Rotational constants A, B, C (GHz): 2.78522, 1.59254, 1.55195
Dipole moment mu (Debye): 1.9914
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 981.0046
Zero-point vibrational energy (Hartree): 0.160284
Internal energy at 0 K (Hartree): -422.972817
Internal energy at 298.15 K (Hartree): -422.965392
Enthalpy at 298.15 K (Hartree): -422.964448
Free energy at 298.15 K (Hartree): -423.004331
Heat capacity at 298.15 K (cal/mol K): 29.897
Atomization energy at 0 K (kcal/mol): -1828.2631592251
Atomization energy at 298.15 K (kcal/mol): -1840.4907995991
Atomization enthalpy at 298.15 K (kcal/mol): -1851.159707617
Atomization free energy at 298.15 K (kcal/mol): -1698.5275560021