Molecule SMILES: OC12CCC(C1)OCC2
Rotational constants A, B, C (GHz): 2.50916, 1.7225, 1.44232
Dipole moment mu (Debye): 1.7377
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1006.6464
Zero-point vibrational energy (Hartree): 0.185522
Internal energy at 0 K (Hartree): -424.247819
Internal energy at 298.15 K (Hartree): -424.240265
Enthalpy at 298.15 K (Hartree): -424.239321
Free energy at 298.15 K (Hartree): -424.279124
Heat capacity at 298.15 K (cal/mol K): 31.844
Atomization energy at 0 K (kcal/mol): -2000.4867693291
Atomization energy at 298.15 K (kcal/mol): -2014.4105665301
Atomization enthalpy at 298.15 K (kcal/mol): -2026.265466558
Atomization free energy at 298.15 K (kcal/mol): -1857.2490549531