Molecule SMILES: CC1(C)C2C3CC3(O)C12
Rotational constants A, B, C (GHz): 3.02793, 1.38716, 1.19434
Dipole moment mu (Debye): 1.2407
Isotropic polarizability alpha (Bohr^3): 82.98
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 1138.6214
Zero-point vibrational energy (Hartree): 0.181209
Internal energy at 0 K (Hartree): -387.047491
Internal energy at 298.15 K (Hartree): -387.038555
Enthalpy at 298.15 K (Hartree): -387.037611
Free energy at 298.15 K (Hartree): -387.080201
Heat capacity at 298.15 K (cal/mol K): 35.542
Atomization energy at 0 K (kcal/mol): -2011.45499914
Atomization energy at 298.15 K (kcal/mol): -2024.5122064121
Atomization enthalpy at 298.15 K (kcal/mol): -2036.36710644
Atomization free energy at 298.15 K (kcal/mol): -1869.3549585811