Molecule SMILES: CC1CCC11OCC1O
Rotational constants A, B, C (GHz): 2.35694, 1.39913, 1.28914
Dipole moment mu (Debye): 2.1354
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0577
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 1140.9317
Zero-point vibrational energy (Hartree): 0.181625
Internal energy at 0 K (Hartree): -424.199051
Internal energy at 298.15 K (Hartree): -424.189864
Enthalpy at 298.15 K (Hartree): -424.18892
Free energy at 298.15 K (Hartree): -424.233068
Heat capacity at 298.15 K (cal/mol K): 34.705
Atomization energy at 0 K (kcal/mol): -1969.8844104171
Atomization energy at 298.15 K (kcal/mol): -1982.7834854211
Atomization enthalpy at 298.15 K (kcal/mol): -1994.638385449
Atomization free energy at 298.15 K (kcal/mol): -1828.3485004491