Molecule SMILES: CC1(C)OC2C3CC2C13
Rotational constants A, B, C (GHz): 3.32574, 1.47746, 1.40847
Dipole moment mu (Debye): 1.3126
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0903
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 1044.0865
Zero-point vibrational energy (Hartree): 0.183072
Internal energy at 0 K (Hartree): -387.059424
Internal energy at 298.15 K (Hartree): -387.051619
Enthalpy at 298.15 K (Hartree): -387.050675
Free energy at 298.15 K (Hartree): -387.091072
Heat capacity at 298.15 K (cal/mol K): 32.156
Atomization energy at 0 K (kcal/mol): -2018.943064037
Atomization energy at 298.15 K (kcal/mol): -2032.709983988
Atomization enthalpy at 298.15 K (kcal/mol): -2044.564884016
Atomization free energy at 298.15 K (kcal/mol): -1876.17660892