Molecule SMILES: OC1C2COC1C1CC21
Rotational constants A, B, C (GHz): 2.89368, 1.72802, 1.58158
Dipole moment mu (Debye): 1.7034
Isotropic polarizability alpha (Bohr^3): 72.64
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3326
Electronic spatial extent r2 (Bohr^2): 931.7152
Zero-point vibrational energy (Hartree): 0.16296
Internal energy at 0 K (Hartree): -423.009408
Internal energy at 298.15 K (Hartree): -423.002727
Enthalpy at 298.15 K (Hartree): -423.001783
Free energy at 298.15 K (Hartree): -423.039952
Heat capacity at 298.15 K (cal/mol K): 28.764
Atomization energy at 0 K (kcal/mol): -1851.2243410441
Atomization energy at 298.15 K (kcal/mol): -1863.9188481141
Atomization enthalpy at 298.15 K (kcal/mol): -1874.587756132
Atomization free energy at 298.15 K (kcal/mol): -1720.880054091