Molecule SMILES: C1CC11C2OC3CC2C13
Rotational constants A, B, C (GHz): 3.96061, 1.51471, 1.40081
Dipole moment mu (Debye): 1.5555
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0905
HOMO-LUMO gap (Hartree): 0.3271
Electronic spatial extent r2 (Bohr^2): 985.6072
Zero-point vibrational energy (Hartree): 0.161359
Internal energy at 0 K (Hartree): -385.825617
Internal energy at 298.15 K (Hartree): -385.819012
Enthalpy at 298.15 K (Hartree): -385.818068
Free energy at 298.15 K (Hartree): -385.856299
Heat capacity at 298.15 K (cal/mol K): 28.135
Atomization energy at 0 K (kcal/mol): -1872.5696871881
Atomization energy at 298.15 K (kcal/mol): -1885.312512451
Atomization enthalpy at 298.15 K (kcal/mol): -1895.981420469
Atomization free energy at 298.15 K (kcal/mol): -1742.568020149