Molecule SMILES: C1CC2OCC3C1C3O2
Rotational constants A, B, C (GHz): 2.24924, 2.17536, 1.85677
Dipole moment mu (Debye): 1.994
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 883.5148
Zero-point vibrational energy (Hartree): 0.163595
Internal energy at 0 K (Hartree): -423.022051
Internal energy at 298.15 K (Hartree): -423.015367
Enthalpy at 298.15 K (Hartree): -423.014423
Free energy at 298.15 K (Hartree): -423.053036
Heat capacity at 298.15 K (cal/mol K): 27.573
Atomization energy at 0 K (kcal/mol): -1859.157937331
Atomization energy at 298.15 K (kcal/mol): -1871.8505618741
Atomization enthalpy at 298.15 K (kcal/mol): -1882.519469892
Atomization free energy at 298.15 K (kcal/mol): -1729.0903818471