Molecule SMILES: C1C2CC1OCCOC2
Rotational constants A, B, C (GHz): 2.09634, 2.05155, 1.30853
Dipole moment mu (Debye): 0.9651
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 1039.6379
Zero-point vibrational energy (Hartree): 0.18493
Internal energy at 0 K (Hartree): -424.197569
Internal energy at 298.15 K (Hartree): -424.189916
Enthalpy at 298.15 K (Hartree): -424.188972
Free energy at 298.15 K (Hartree): -424.229302
Heat capacity at 298.15 K (cal/mol K): 31.206
Atomization energy at 0 K (kcal/mol): -1968.9544420791
Atomization energy at 298.15 K (kcal/mol): -1982.816115889
Atomization enthalpy at 298.15 K (kcal/mol): -1994.671015917
Atomization free energy at 298.15 K (kcal/mol): -1825.985301555