Molecule SMILES: CCC(C)C1C(C)C1O
Rotational constants A, B, C (GHz): 2.29237, 1.06709, 0.87302
Dipole moment mu (Debye): 1.1955
Isotropic polarizability alpha (Bohr^3): 89.05
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1496.8475
Zero-point vibrational energy (Hartree): 0.226677
Internal energy at 0 K (Hartree): -389.483252
Internal energy at 298.15 K (Hartree): -389.471967
Enthalpy at 298.15 K (Hartree): -389.471023
Free energy at 298.15 K (Hartree): -389.519681
Heat capacity at 298.15 K (cal/mol K): 41.504
Atomization energy at 0 K (kcal/mol): -2284.2137086611
Atomization energy at 298.15 K (kcal/mol): -2299.3511082681
Atomization enthalpy at 298.15 K (kcal/mol): -2313.577992316
Atomization free energy at 298.15 K (kcal/mol): -2117.7054505291