Molecule SMILES: C1CCOC2(C1)CCC2
Rotational constants A, B, C (GHz): 3.14658, 1.29315, 1.15276
Dipole moment mu (Debye): 1.1665
Isotropic polarizability alpha (Bohr^3): 85.06
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1193.8983
Zero-point vibrational energy (Hartree): 0.208282
Internal energy at 0 K (Hartree): -388.300175
Internal energy at 298.15 K (Hartree): -388.292042
Enthalpy at 298.15 K (Hartree): -388.291098
Free energy at 298.15 K (Hartree): -388.332502
Heat capacity at 298.15 K (cal/mol K): 33.217
Atomization energy at 0 K (kcal/mol): -2169.6738633821
Atomization energy at 298.15 K (kcal/mol): -2185.0120658691
Atomization enthalpy at 298.15 K (kcal/mol): -2198.052957907
Atomization free energy at 298.15 K (kcal/mol): -2013.962525104