Molecule SMILES: CC1(C)C(O)C11CCC1
Rotational constants A, B, C (GHz): 2.18494, 1.39584, 1.16902
Dipole moment mu (Debye): 1.3257
Isotropic polarizability alpha (Bohr^3): 86.38
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1229.4965
Zero-point vibrational energy (Hartree): 0.203721
Internal energy at 0 K (Hartree): -388.269362
Internal energy at 298.15 K (Hartree): -388.259175
Enthalpy at 298.15 K (Hartree): -388.258231
Free energy at 298.15 K (Hartree): -388.303952
Heat capacity at 298.15 K (cal/mol K): 38.433
Atomization energy at 0 K (kcal/mol): -2150.3384285651
Atomization energy at 298.15 K (kcal/mol): -2164.3877275661
Atomization enthalpy at 298.15 K (kcal/mol): -2177.428619604
Atomization free energy at 298.15 K (kcal/mol): -1996.047143154