Molecule SMILES: CC1C2OC3(C)CC2C13
Rotational constants A, B, C (GHz): 2.63151, 1.80639, 1.43816
Dipole moment mu (Debye): 1.3753
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 1017.1934
Zero-point vibrational energy (Hartree): 0.1832
Internal energy at 0 K (Hartree): -387.063487
Internal energy at 298.15 K (Hartree): -387.055653
Enthalpy at 298.15 K (Hartree): -387.054709
Free energy at 298.15 K (Hartree): -387.095205
Heat capacity at 298.15 K (cal/mol K): 32.154
Atomization energy at 0 K (kcal/mol): -2021.4926331041
Atomization energy at 298.15 K (kcal/mol): -2035.241355294
Atomization enthalpy at 298.15 K (kcal/mol): -2047.096255322
Atomization free energy at 298.15 K (kcal/mol): -1878.770103617