Molecule SMILES: C1C2COCC1C1OC21
Rotational constants A, B, C (GHz): 2.88518, 1.82264, 1.60949
Dipole moment mu (Debye): 1.2448
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3342
Electronic spatial extent r2 (Bohr^2): 910.096
Zero-point vibrational energy (Hartree): 0.163221
Internal energy at 0 K (Hartree): -423.018108
Internal energy at 298.15 K (Hartree): -423.011651
Enthalpy at 298.15 K (Hartree): -423.010706
Free energy at 298.15 K (Hartree): -423.04855
Heat capacity at 298.15 K (cal/mol K): 27.424
Atomization energy at 0 K (kcal/mol): -1856.6836693441
Atomization energy at 298.15 K (kcal/mol): -1869.51873843
Atomization enthalpy at 298.15 K (kcal/mol): -1880.187018939
Atomization free energy at 298.15 K (kcal/mol): -1726.275376473