Molecule SMILES: CCC1CC2OC3C2C13
Rotational constants A, B, C (GHz): 3.39485, 1.28453, 1.22241
Dipole moment mu (Debye): 1.6373
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0864
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1139.3993
Zero-point vibrational energy (Hartree): 0.184148
Internal energy at 0 K (Hartree): -387.061477
Internal energy at 298.15 K (Hartree): -387.05369
Enthalpy at 298.15 K (Hartree): -387.052746
Free energy at 298.15 K (Hartree): -387.093749
Heat capacity at 298.15 K (cal/mol K): 31.277
Atomization energy at 0 K (kcal/mol): -2020.2313400141
Atomization energy at 298.15 K (kcal/mol): -2034.0095551271
Atomization enthalpy at 298.15 K (kcal/mol): -2045.864455155
Atomization free energy at 298.15 K (kcal/mol): -1877.8564505131