Molecule SMILES: CCC12C(O)C3C1CC23
Rotational constants A, B, C (GHz): 2.10371, 1.75247, 1.18395
Dipole moment mu (Debye): 1.4413
Isotropic polarizability alpha (Bohr^3): 82.34
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 1135.721
Zero-point vibrational energy (Hartree): 0.182298
Internal energy at 0 K (Hartree): -387.019618
Internal energy at 298.15 K (Hartree): -387.01105
Enthalpy at 298.15 K (Hartree): -387.010106
Free energy at 298.15 K (Hartree): -387.052715
Heat capacity at 298.15 K (cal/mol K): 33.494
Atomization energy at 0 K (kcal/mol): -1993.964440783
Atomization energy at 298.15 K (kcal/mol): -2007.2525713671
Atomization enthalpy at 298.15 K (kcal/mol): -2019.107471395
Atomization free energy at 298.15 K (kcal/mol): -1852.107246207