Molecule SMILES: CC1CC(C)C11CO1
Rotational constants A, B, C (GHz): 2.58799, 2.02981, 1.37112
Dipole moment mu (Debye): 1.7437
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 990.3109
Zero-point vibrational energy (Hartree): 0.176
Internal energy at 0 K (Hartree): -348.983416
Internal energy at 298.15 K (Hartree): -348.974991
Enthalpy at 298.15 K (Hartree): -348.974047
Free energy at 298.15 K (Hartree): -349.015946
Heat capacity at 298.15 K (cal/mol K): 32.027
Atomization energy at 0 K (kcal/mol): -1875.095410913
Atomization energy at 298.15 K (kcal/mol): -1887.5840950311
Atomization enthalpy at 298.15 K (kcal/mol): -1898.846626563
Atomization free energy at 298.15 K (kcal/mol): -1742.009537139