Molecule SMILES: CCOC1(COC1)C
Rotational constants A, B, C (GHz): 3.84112, 1.25564, 1.14995
Dipole moment mu (Debye): 2.1833
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 1144.2758
Zero-point vibrational energy (Hartree): 0.174967
Internal energy at 0 K (Hartree): -386.115358
Internal energy at 298.15 K (Hartree): -386.10622
Enthalpy at 298.15 K (Hartree): -386.105276
Free energy at 298.15 K (Hartree): -386.149614
Heat capacity at 298.15 K (cal/mol K): 32.753
Atomization energy at 0 K (kcal/mol): -1821.2143506281
Atomization energy at 298.15 K (kcal/mol): -1833.25499332
Atomization enthalpy at 298.15 K (kcal/mol): -1844.517524852
Atomization free energy at 298.15 K (kcal/mol): -1688.955533716