Molecule SMILES: COC1C2OC2C1(C)O
Rotational constants A, B, C (GHz): 2.35462, 1.46033, 1.21018
Dipole moment mu (Debye): 1.8759
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 1127.3018
Zero-point vibrational energy (Hartree): 0.155817
Internal energy at 0 K (Hartree): -460.105906
Internal energy at 298.15 K (Hartree): -460.096456
Enthalpy at 298.15 K (Hartree): -460.095511
Free energy at 298.15 K (Hartree): -460.140028
Heat capacity at 298.15 K (cal/mol K): 34.864
Atomization energy at 0 K (kcal/mol): -1775.1018517631
Atomization energy at 298.15 K (kcal/mol): -1786.058158903
Atomization enthalpy at 298.15 K (kcal/mol): -1796.726439412
Atomization free energy at 298.15 K (kcal/mol): -1646.74676834