Molecule SMILES: C1CC11OCC2CC1O2
Rotational constants A, B, C (GHz): 3.12493, 1.62067, 1.43872
Dipole moment mu (Debye): 1.1314
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 981.0022
Zero-point vibrational energy (Hartree): 0.160884
Internal energy at 0 K (Hartree): -422.989493
Internal energy at 298.15 K (Hartree): -422.982387
Enthalpy at 298.15 K (Hartree): -422.981443
Free energy at 298.15 K (Hartree): -423.020741
Heat capacity at 298.15 K (cal/mol K): 29.322
Atomization energy at 0 K (kcal/mol): -1838.7274993091
Atomization energy at 298.15 K (kcal/mol): -1851.1553150541
Atomization enthalpy at 298.15 K (kcal/mol): -1861.824223072
Atomization free energy at 298.15 K (kcal/mol): -1708.824978692