Molecule SMILES: C1CC12COCC23CC3
Rotational constants A, B, C (GHz): 2.05959, 1.97354, 1.27412
Dipole moment mu (Debye): 1.616
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1073.7259
Zero-point vibrational energy (Hartree): 0.183398
Internal energy at 0 K (Hartree): -387.063262
Internal energy at 298.15 K (Hartree): -387.05494
Enthalpy at 298.15 K (Hartree): -387.053996
Free energy at 298.15 K (Hartree): -387.096393
Heat capacity at 298.15 K (cal/mol K): 32.507
Atomization energy at 0 K (kcal/mol): -2021.3514435791
Atomization energy at 298.15 K (kcal/mol): -2034.793941377
Atomization enthalpy at 298.15 K (kcal/mol): -2046.648841405
Atomization free energy at 298.15 K (kcal/mol): -1879.515584309