Molecule SMILES: CC1CC(C)(O)C11CO1
Rotational constants A, B, C (GHz): 2.14785, 1.55441, 1.23048
Dipole moment mu (Debye): 1.9584
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 1149.521
Zero-point vibrational energy (Hartree): 0.179782
Internal energy at 0 K (Hartree): -424.202978
Internal energy at 298.15 K (Hartree): -424.1933
Enthalpy at 298.15 K (Hartree): -424.192355
Free energy at 298.15 K (Hartree): -424.236821
Heat capacity at 298.15 K (cal/mol K): 36.958
Atomization energy at 0 K (kcal/mol): -1972.34863826
Atomization energy at 298.15 K (kcal/mol): -1984.9396063451
Atomization enthalpy at 298.15 K (kcal/mol): -1996.7938788641
Atomization free energy at 298.15 K (kcal/mol): -1830.7035417261