Molecule SMILES: CC1CC11OCC1O
Rotational constants A, B, C (GHz): 3.13834, 1.70979, 1.49917
Dipole moment mu (Debye): 2.28
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.2872
Electronic spatial extent r2 (Bohr^2): 941.5167
Zero-point vibrational energy (Hartree): 0.152249
Internal energy at 0 K (Hartree): -384.900995
Internal energy at 298.15 K (Hartree): -384.892623
Enthalpy at 298.15 K (Hartree): -384.891678
Free energy at 298.15 K (Hartree): -384.933727
Heat capacity at 298.15 K (cal/mol K): 30.907
Atomization energy at 0 K (kcal/mol): -1687.0422587751
Atomization energy at 298.15 K (kcal/mol): -1697.7864678731
Atomization enthalpy at 298.15 K (kcal/mol): -1707.862379886
Atomization free energy at 298.15 K (kcal/mol): -1567.198079919