Molecule SMILES: C1CC11COCC2OC12
Rotational constants A, B, C (GHz): 2.79701, 1.62346, 1.24307
Dipole moment mu (Debye): 1.1436
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3312
Electronic spatial extent r2 (Bohr^2): 1047.8708
Zero-point vibrational energy (Hartree): 0.160826
Internal energy at 0 K (Hartree): -422.994516
Internal energy at 298.15 K (Hartree): -422.987048
Enthalpy at 298.15 K (Hartree): -422.986104
Free energy at 298.15 K (Hartree): -423.026298
Heat capacity at 298.15 K (cal/mol K): 29.909
Atomization energy at 0 K (kcal/mol): -1841.879477016
Atomization energy at 298.15 K (kcal/mol): -1854.0801345031
Atomization enthalpy at 298.15 K (kcal/mol): -1864.7490425211
Atomization free energy at 298.15 K (kcal/mol): -1712.312046205