Molecule SMILES: COC1CC1OCCO
Rotational constants A, B, C (GHz): 2.23629, 1.2663, 0.88265
Dipole moment mu (Debye): 2.914
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 1366.5053
Zero-point vibrational energy (Hartree): 0.180271
Internal energy at 0 K (Hartree): -461.313985
Internal energy at 298.15 K (Hartree): -461.303856
Enthalpy at 298.15 K (Hartree): -461.302912
Free energy at 298.15 K (Hartree): -461.350086
Heat capacity at 298.15 K (cal/mol K): 36.261
Atomization energy at 0 K (kcal/mol): -1905.3306770601
Atomization energy at 298.15 K (kcal/mol): -1917.6380110771
Atomization enthalpy at 298.15 K (kcal/mol): -1929.492911105
Atomization free energy at 298.15 K (kcal/mol): -1764.846472176