Molecule SMILES: C1CC2C1C1C3OC2C13
Rotational constants A, B, C (GHz): 3.25351, 1.85877, 1.68324
Dipole moment mu (Debye): 1.6325
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 886.7883
Zero-point vibrational energy (Hartree): 0.162493
Internal energy at 0 K (Hartree): -385.840364
Internal energy at 298.15 K (Hartree): -385.834105
Enthalpy at 298.15 K (Hartree): -385.83316
Free energy at 298.15 K (Hartree): -385.870683
Heat capacity at 298.15 K (cal/mol K): 27.03
Atomization energy at 0 K (kcal/mol): -1881.8235624111
Atomization energy at 298.15 K (kcal/mol): -1894.7835057881
Atomization enthalpy at 298.15 K (kcal/mol): -1905.451786297
Atomization free energy at 298.15 K (kcal/mol): -1751.5941096051