Molecule SMILES: OC1C2CC3CC3OC12
Rotational constants A, B, C (GHz): 3.00555, 1.51348, 1.40497
Dipole moment mu (Debye): 2.1469
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 1005.5673
Zero-point vibrational energy (Hartree): 0.161141
Internal energy at 0 K (Hartree): -422.988713
Internal energy at 298.15 K (Hartree): -422.981387
Enthalpy at 298.15 K (Hartree): -422.980443
Free energy at 298.15 K (Hartree): -423.02025
Heat capacity at 298.15 K (cal/mol K): 30.207
Atomization energy at 0 K (kcal/mol): -1838.2380422891
Atomization energy at 298.15 K (kcal/mol): -1850.5278060541
Atomization enthalpy at 298.15 K (kcal/mol): -1861.196714072
Atomization free energy at 298.15 K (kcal/mol): -1708.516871773