Molecule SMILES: CC1(C)C2CC3(OC3)C12
Rotational constants A, B, C (GHz): 3.26314, 1.20625, 1.14617
Dipole moment mu (Debye): 1.8426
Isotropic polarizability alpha (Bohr^3): 83.01
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.3317
Electronic spatial extent r2 (Bohr^2): 1193.5305
Zero-point vibrational energy (Hartree): 0.181112
Internal energy at 0 K (Hartree): -387.043686
Internal energy at 298.15 K (Hartree): -387.034929
Enthalpy at 298.15 K (Hartree): -387.033985
Free energy at 298.15 K (Hartree): -387.076451
Heat capacity at 298.15 K (cal/mol K): 34.632
Atomization energy at 0 K (kcal/mol): -2009.067327395
Atomization energy at 298.15 K (kcal/mol): -2022.2368587781
Atomization enthalpy at 298.15 K (kcal/mol): -2034.091758806
Atomization free energy at 298.15 K (kcal/mol): -1867.0017998311