Molecule SMILES: OC1COC11CCC1
Rotational constants A, B, C (GHz): 3.23579, 1.92795, 1.52245
Dipole moment mu (Debye): 2.2294
Isotropic polarizability alpha (Bohr^3): 67.7
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 892.9797
Zero-point vibrational energy (Hartree): 0.153484
Internal energy at 0 K (Hartree): -384.907711
Internal energy at 298.15 K (Hartree): -384.899919
Enthalpy at 298.15 K (Hartree): -384.898975
Free energy at 298.15 K (Hartree): -384.940015
Heat capacity at 298.15 K (cal/mol K): 29.257
Atomization energy at 0 K (kcal/mol): -1691.256609219
Atomization energy at 298.15 K (kcal/mol): -1702.3647735371
Atomization enthalpy at 298.15 K (kcal/mol): -1712.441313059
Atomization free energy at 298.15 K (kcal/mol): -1571.1438565111