Molecule SMILES: OC1C2CC2OC2CC12
Rotational constants A, B, C (GHz): 2.28332, 1.96192, 1.31269
Dipole moment mu (Debye): 0.4466
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 1003.3704
Zero-point vibrational energy (Hartree): 0.160649
Internal energy at 0 K (Hartree): -422.983771
Internal energy at 298.15 K (Hartree): -422.975989
Enthalpy at 298.15 K (Hartree): -422.975045
Free energy at 298.15 K (Hartree): -423.015815
Heat capacity at 298.15 K (cal/mol K): 31.171
Atomization energy at 0 K (kcal/mol): -1835.136892811
Atomization energy at 298.15 K (kcal/mol): -1847.140512472
Atomization enthalpy at 298.15 K (kcal/mol): -1857.80942049
Atomization free energy at 298.15 K (kcal/mol): -1705.733869358