Molecule SMILES: CC1(C)C2CC(O)C12
Rotational constants A, B, C (GHz): 3.39643, 1.70598, 1.51106
Dipole moment mu (Debye): 1.4099
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 950.7577
Zero-point vibrational energy (Hartree): 0.176378
Internal energy at 0 K (Hartree): -348.977427
Internal energy at 298.15 K (Hartree): -348.969075
Enthalpy at 298.15 K (Hartree): -348.968131
Free energy at 298.15 K (Hartree): -349.009348
Heat capacity at 298.15 K (cal/mol K): 32.7
Atomization energy at 0 K (kcal/mol): -1871.337259512
Atomization energy at 298.15 K (kcal/mol): -1883.871751787
Atomization enthalpy at 298.15 K (kcal/mol): -1895.134283319
Atomization free energy at 298.15 K (kcal/mol): -1737.869232757