Molecule SMILES: C1CC1C1CCOC1
Rotational constants A, B, C (GHz): 5.05457, 1.24404, 1.06989
Dipole moment mu (Debye): 1.7164
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3239
Electronic spatial extent r2 (Bohr^2): 1136.9242
Zero-point vibrational energy (Hartree): 0.178662
Internal energy at 0 K (Hartree): -348.995879
Internal energy at 298.15 K (Hartree): -348.987919
Enthalpy at 298.15 K (Hartree): -348.986975
Free energy at 298.15 K (Hartree): -349.029377
Heat capacity at 298.15 K (cal/mol K): 29.282
Atomization energy at 0 K (kcal/mol): -1882.9160555801
Atomization energy at 298.15 K (kcal/mol): -1895.696531383
Atomization enthalpy at 298.15 K (kcal/mol): -1906.959062915
Atomization free energy at 298.15 K (kcal/mol): -1750.4376105181