Molecule SMILES: C1CC1C2CCOCC2
Rotational constants A, B, C (GHz): 3.68256, 0.98285, 0.83254
Dipole moment mu (Debye): 1.2996
Isotropic polarizability alpha (Bohr^3): 85.77
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0897
HOMO-LUMO gap (Hartree): 0.3332
Electronic spatial extent r2 (Bohr^2): 1440.9213
Zero-point vibrational energy (Hartree): 0.208063
Internal energy at 0 K (Hartree): -388.290365
Internal energy at 298.15 K (Hartree): -388.281837
Enthalpy at 298.15 K (Hartree): -388.280892
Free energy at 298.15 K (Hartree): -388.323677
Heat capacity at 298.15 K (cal/mol K): 33.65
Atomization energy at 0 K (kcal/mol): -2163.5180000921
Atomization energy at 298.15 K (kcal/mol): -2178.6083365241
Atomization enthalpy at 298.15 K (kcal/mol): -2191.648601053
Atomization free energy at 298.15 K (kcal/mol): -2008.424758179