Molecule SMILES: OC1CC2OC2C1O
Rotational constants A, B, C (GHz): 3.02615, 2.32083, 1.82017
Dipole moment mu (Debye): 2.8431
Isotropic polarizability alpha (Bohr^3): 58.87
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3271
Electronic spatial extent r2 (Bohr^2): 772.196
Zero-point vibrational energy (Hartree): 0.132147
Internal energy at 0 K (Hartree): -420.865746
Internal energy at 298.15 K (Hartree): -420.859157
Enthalpy at 298.15 K (Hartree): -420.858212
Free energy at 298.15 K (Hartree): -420.896136
Heat capacity at 298.15 K (cal/mol K): 26.584
Atomization energy at 0 K (kcal/mol): -1528.5899611851
Atomization energy at 298.15 K (kcal/mol): -1538.675285833
Atomization enthalpy at 298.15 K (kcal/mol): -1547.565205836
Atomization free energy at 298.15 K (kcal/mol): -1420.391094351