Molecule SMILES: CC(C)C12CCC1O2
Rotational constants A, B, C (GHz): 3.56598, 1.56205, 1.41649
Dipole moment mu (Debye): 1.7754
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3255
Electronic spatial extent r2 (Bohr^2): 1000.6743
Zero-point vibrational energy (Hartree): 0.175862
Internal energy at 0 K (Hartree): -348.978939
Internal energy at 298.15 K (Hartree): -348.970507
Enthalpy at 298.15 K (Hartree): -348.969563
Free energy at 298.15 K (Hartree): -349.011713
Heat capacity at 298.15 K (cal/mol K): 31.944
Atomization energy at 0 K (kcal/mol): -1872.2860531201
Atomization energy at 298.15 K (kcal/mol): -1884.7703446751
Atomization enthalpy at 298.15 K (kcal/mol): -1896.032876207
Atomization free energy at 298.15 K (kcal/mol): -1739.353291542