Molecule SMILES: C1CC2CCOC3C1C23
Rotational constants A, B, C (GHz): 2.3858, 2.00929, 1.59187
Dipole moment mu (Debye): 1.4587
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 957.4823
Zero-point vibrational energy (Hartree): 0.187051
Internal energy at 0 K (Hartree): -387.08984
Internal energy at 298.15 K (Hartree): -387.08278
Enthalpy at 298.15 K (Hartree): -387.081836
Free energy at 298.15 K (Hartree): -387.121183
Heat capacity at 298.15 K (cal/mol K): 29.305
Atomization energy at 0 K (kcal/mol): -2038.029377781
Atomization energy at 298.15 K (kcal/mol): -2052.2637919371
Atomization enthalpy at 298.15 K (kcal/mol): -2064.118691965
Atomization free energy at 298.15 K (kcal/mol): -1895.071532419