Molecule SMILES: C1CC23CC(C2)OCC13
Rotational constants A, B, C (GHz): 2.84663, 1.81136, 1.40063
Dipole moment mu (Debye): 1.4093
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 993.1887
Zero-point vibrational energy (Hartree): 0.185984
Internal energy at 0 K (Hartree): -387.058143
Internal energy at 298.15 K (Hartree): -387.05124
Enthalpy at 298.15 K (Hartree): -387.050295
Free energy at 298.15 K (Hartree): -387.088906
Heat capacity at 298.15 K (cal/mol K): 29.802
Atomization energy at 0 K (kcal/mol): -2018.139225008
Atomization energy at 298.15 K (kcal/mol): -2032.4721580771
Atomization enthalpy at 298.15 K (kcal/mol): -2044.326430596
Atomization free energy at 298.15 K (kcal/mol): -1874.8174244261