Molecule SMILES: C1CC11C2COC1CO2
Rotational constants A, B, C (GHz): 2.69823, 1.78073, 1.57269
Dipole moment mu (Debye): 1.5404
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0899
HOMO-LUMO gap (Hartree): 0.3288
Electronic spatial extent r2 (Bohr^2): 946.0625
Zero-point vibrational energy (Hartree): 0.161554
Internal energy at 0 K (Hartree): -423.004704
Internal energy at 298.15 K (Hartree): -422.997644
Enthalpy at 298.15 K (Hartree): -422.9967
Free energy at 298.15 K (Hartree): -423.035879
Heat capacity at 298.15 K (cal/mol K): 28.85
Atomization energy at 0 K (kcal/mol): -1848.2725387081
Atomization energy at 298.15 K (kcal/mol): -1860.729219867
Atomization enthalpy at 298.15 K (kcal/mol): -1871.398127885
Atomization free energy at 298.15 K (kcal/mol): -1718.3242099341