Molecule SMILES: CCOC1C(O)C1OC
Rotational constants A, B, C (GHz): 2.95954, 0.93928, 0.8951
Dipole moment mu (Debye): 0.9984
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1462.3411
Zero-point vibrational energy (Hartree): 0.17924
Internal energy at 0 K (Hartree): -461.311391
Internal energy at 298.15 K (Hartree): -461.30077
Enthalpy at 298.15 K (Hartree): -461.299825
Free energy at 298.15 K (Hartree): -461.347672
Heat capacity at 298.15 K (cal/mol K): 37.371
Atomization energy at 0 K (kcal/mol): -1903.7029187141
Atomization energy at 298.15 K (kcal/mol): -1915.7015183031
Atomization enthalpy at 298.15 K (kcal/mol): -1927.5557908221
Atomization free energy at 298.15 K (kcal/mol): -1763.3316654501