Molecule SMILES: COC1CCOC1C
Rotational constants A, B, C (GHz): 2.79562, 1.90527, 1.33053
Dipole moment mu (Debye): 2.4207
Isotropic polarizability alpha (Bohr^3): 71.39
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 999.8258
Zero-point vibrational energy (Hartree): 0.176647
Internal energy at 0 K (Hartree): -386.139637
Internal energy at 298.15 K (Hartree): -386.130906
Enthalpy at 298.15 K (Hartree): -386.129962
Free energy at 298.15 K (Hartree): -386.173226
Heat capacity at 298.15 K (cal/mol K): 31.499
Atomization energy at 0 K (kcal/mol): -1836.4496416391
Atomization energy at 298.15 K (kcal/mol): -1848.7456804941
Atomization enthalpy at 298.15 K (kcal/mol): -1860.008212026
Atomization free energy at 298.15 K (kcal/mol): -1703.7722762241