Molecule SMILES: OC1C2COC1C21CC1
Rotational constants A, B, C (GHz): 3.23057, 1.4819, 1.29876
Dipole moment mu (Debye): 1.6978
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1032.6054
Zero-point vibrational energy (Hartree): 0.160788
Internal energy at 0 K (Hartree): -422.981454
Internal energy at 298.15 K (Hartree): -422.974064
Enthalpy at 298.15 K (Hartree): -422.97312
Free energy at 298.15 K (Hartree): -423.012889
Heat capacity at 298.15 K (cal/mol K): 30.377
Atomization energy at 0 K (kcal/mol): -1833.682954458
Atomization energy at 298.15 K (kcal/mol): -1845.932557647
Atomization enthalpy at 298.15 K (kcal/mol): -1856.601465665
Atomization free energy at 298.15 K (kcal/mol): -1703.897778024