Molecule SMILES: C1OC23C1C1C2COC31
Rotational constants A, B, C (GHz): 3.95211, 1.57687, 1.49302
Dipole moment mu (Debye): 2.0644
Isotropic polarizability alpha (Bohr^3): 71.83
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 915.189
Zero-point vibrational energy (Hartree): 0.13744
Internal energy at 0 K (Hartree): -421.689747
Internal energy at 298.15 K (Hartree): -421.683567
Enthalpy at 298.15 K (Hartree): -421.682623
Free energy at 298.15 K (Hartree): -421.719957
Heat capacity at 298.15 K (cal/mol K): 26.227
Atomization energy at 0 K (kcal/mol): -1650.9768065091
Atomization energy at 298.15 K (kcal/mol): -1662.2085901
Atomization enthalpy at 298.15 K (kcal/mol): -1671.691506108
Atomization free energy at 298.15 K (kcal/mol): -1533.7938933221