Molecule SMILES: OC1C2CC11OCC1O2
Rotational constants A, B, C (GHz): 2.61489, 1.9119, 1.48031
Dipole moment mu (Debye): 0.621
Isotropic polarizability alpha (Bohr^3): 67.22
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 917.0251
Zero-point vibrational energy (Hartree): 0.136835
Internal energy at 0 K (Hartree): -458.862327
Internal energy at 298.15 K (Hartree): -458.855438
Enthalpy at 298.15 K (Hartree): -458.854494
Free energy at 298.15 K (Hartree): -458.893187
Heat capacity at 298.15 K (cal/mol K): 28.486
Atomization energy at 0 K (kcal/mol): -1622.5964569661
Atomization energy at 298.15 K (kcal/mol): -1633.3827091671
Atomization enthalpy at 298.15 K (kcal/mol): -1642.865625175
Atomization free energy at 298.15 K (kcal/mol): -1505.5654009571