Molecule SMILES: C1C2COC12C1CCC1
Rotational constants A, B, C (GHz): 3.68337, 1.14039, 1.06319
Dipole moment mu (Debye): 1.504
Isotropic polarizability alpha (Bohr^3): 83.12
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 1236.9361
Zero-point vibrational energy (Hartree): 0.183419
Internal energy at 0 K (Hartree): -387.037857
Internal energy at 298.15 K (Hartree): -387.029739
Enthalpy at 298.15 K (Hartree): -387.028795
Free energy at 298.15 K (Hartree): -387.070892
Heat capacity at 298.15 K (cal/mol K): 31.749
Atomization energy at 0 K (kcal/mol): -2005.409577434
Atomization energy at 298.15 K (kcal/mol): -2018.980087068
Atomization enthalpy at 298.15 K (kcal/mol): -2030.834987096
Atomization free energy at 298.15 K (kcal/mol): -1863.5134773