Molecule SMILES: CC12C3CC1(C)OCC23
Rotational constants A, B, C (GHz): 2.05592, 2.02888, 1.59624
Dipole moment mu (Debye): 1.5227
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0876
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1002.6912
Zero-point vibrational energy (Hartree): 0.182891
Internal energy at 0 K (Hartree): -387.078883
Internal energy at 298.15 K (Hartree): -387.070638
Enthalpy at 298.15 K (Hartree): -387.069694
Free energy at 298.15 K (Hartree): -387.110941
Heat capacity at 298.15 K (cal/mol K): 33.08
Atomization energy at 0 K (kcal/mol): -2031.1537616681
Atomization energy at 298.15 K (kcal/mol): -2044.6445776591
Atomization enthalpy at 298.15 K (kcal/mol): -2056.499477687
Atomization free energy at 298.15 K (kcal/mol): -1888.6445852411