Molecule SMILES: C1C2C1C1OC3C2CC13
Rotational constants A, B, C (GHz): 2.78331, 2.1519, 1.72657
Dipole moment mu (Debye): 1.4835
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 866.6139
Zero-point vibrational energy (Hartree): 0.163334
Internal energy at 0 K (Hartree): -385.832459
Internal energy at 298.15 K (Hartree): -385.826455
Enthalpy at 298.15 K (Hartree): -385.825511
Free energy at 298.15 K (Hartree): -385.862374
Heat capacity at 298.15 K (cal/mol K): 26.784
Atomization energy at 0 K (kcal/mol): -1876.863103766
Atomization energy at 298.15 K (kcal/mol): -1889.9830619381
Atomization enthalpy at 298.15 K (kcal/mol): -1900.651969956
Atomization free energy at 298.15 K (kcal/mol): -1746.380137324