Molecule SMILES: CCOC1CC(O)C1
Rotational constants A, B, C (GHz): 3.74223, 1.25674, 1.14195
Dipole moment mu (Debye): 2.4254
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3268
Electronic spatial extent r2 (Bohr^2): 1148.8634
Zero-point vibrational energy (Hartree): 0.176153
Internal energy at 0 K (Hartree): -386.12145
Internal energy at 298.15 K (Hartree): -386.112784
Enthalpy at 298.15 K (Hartree): -386.11184
Free energy at 298.15 K (Hartree): -386.154922
Heat capacity at 298.15 K (cal/mol K): 32.318
Atomization energy at 0 K (kcal/mol): -1825.037135456
Atomization energy at 298.15 K (kcal/mol): -1837.373962396
Atomization enthalpy at 298.15 K (kcal/mol): -1848.636493928
Atomization free energy at 298.15 K (kcal/mol): -1692.286351488