Molecule SMILES: OCCC1C2COC12
Rotational constants A, B, C (GHz): 4.91219, 1.10495, 1.06723
Dipole moment mu (Debye): 1.952
Isotropic polarizability alpha (Bohr^3): 67.65
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1152.0041
Zero-point vibrational energy (Hartree): 0.153603
Internal energy at 0 K (Hartree): -384.881737
Internal energy at 298.15 K (Hartree): -384.873713
Enthalpy at 298.15 K (Hartree): -384.872769
Free energy at 298.15 K (Hartree): -384.914916
Heat capacity at 298.15 K (cal/mol K): 29.263
Atomization energy at 0 K (kcal/mol): -1674.957690453
Atomization energy at 298.15 K (kcal/mol): -1685.9202726831
Atomization enthalpy at 298.15 K (kcal/mol): -1695.996812205
Atomization free energy at 298.15 K (kcal/mol): -1555.39400812