Molecule SMILES: CC1(C)CC2C3OC2C13
Rotational constants A, B, C (GHz): 3.21284, 1.39995, 1.37067
Dipole moment mu (Debye): 2.1518
Isotropic polarizability alpha (Bohr^3): 80.81
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 1065.1785
Zero-point vibrational energy (Hartree): 0.182791
Internal energy at 0 K (Hartree): -387.04046
Internal energy at 298.15 K (Hartree): -387.032586
Enthalpy at 298.15 K (Hartree): -387.031642
Free energy at 298.15 K (Hartree): -387.072279
Heat capacity at 298.15 K (cal/mol K): 32.331
Atomization energy at 0 K (kcal/mol): -2007.0429833611
Atomization energy at 298.15 K (kcal/mol): -2020.7666051911
Atomization enthalpy at 298.15 K (kcal/mol): -2032.621505219
Atomization free energy at 298.15 K (kcal/mol): -1864.3838322831