Molecule SMILES: C1CC1CCOCCO
Rotational constants A, B, C (GHz): 5.00414, 0.52145, 0.50744
Dipole moment mu (Debye): 2.3195
Isotropic polarizability alpha (Bohr^3): 83.88
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.344
Electronic spatial extent r2 (Bohr^2): 2236.2547
Zero-point vibrational energy (Hartree): 0.20466
Internal energy at 0 K (Hartree): -425.400366
Internal energy at 298.15 K (Hartree): -425.389871
Enthalpy at 298.15 K (Hartree): -425.388926
Free energy at 298.15 K (Hartree): -425.437655
Heat capacity at 298.15 K (cal/mol K): 37.378
Atomization energy at 0 K (kcal/mol): -2095.8687648381
Atomization energy at 298.15 K (kcal/mol): -2109.7241635581
Atomization enthalpy at 298.15 K (kcal/mol): -2122.7644280871
Atomization free energy at 298.15 K (kcal/mol): -1943.015102546