Molecule SMILES: OC12CC1CCOC2
Rotational constants A, B, C (GHz): 3.33902, 1.99754, 1.58277
Dipole moment mu (Debye): 0.5596
Isotropic polarizability alpha (Bohr^3): 67.08
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 861.0979
Zero-point vibrational energy (Hartree): 0.15525
Internal energy at 0 K (Hartree): -384.926985
Internal energy at 298.15 K (Hartree): -384.919786
Enthalpy at 298.15 K (Hartree): -384.918842
Free energy at 298.15 K (Hartree): -384.957988
Heat capacity at 298.15 K (cal/mol K): 28.64
Atomization energy at 0 K (kcal/mol): -1703.3512176851
Atomization energy at 298.15 K (kcal/mol): -1714.8314948401
Atomization enthalpy at 298.15 K (kcal/mol): -1724.908034362
Atomization free energy at 298.15 K (kcal/mol): -1582.4220757681