Molecule SMILES: O=C1CCC11CCOC1
Rotational constants A, B, C (GHz): 3.00502, 1.28993, 1.16188
Dipole moment mu (Debye): 1.9376
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1131.8189
Zero-point vibrational energy (Hartree): 0.159933
Internal energy at 0 K (Hartree): -423.038458
Internal energy at 298.15 K (Hartree): -423.030187
Enthalpy at 298.15 K (Hartree): -423.029243
Free energy at 298.15 K (Hartree): -423.072599
Heat capacity at 298.15 K (cal/mol K): 30.624
Atomization energy at 0 K (kcal/mol): -1869.4534774941
Atomization energy at 298.15 K (kcal/mol): -1881.1502452541
Atomization enthalpy at 298.15 K (kcal/mol): -1891.819153272
Atomization free energy at 298.15 K (kcal/mol): -1741.3663404141