Molecule SMILES: CCC1(O)C2CC(O)C12
Rotational constants A, B, C (GHz): 2.40107, 1.32442, 1.1506
Dipole moment mu (Debye): 2.3104
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0637
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1197.6693
Zero-point vibrational energy (Hartree): 0.180947
Internal energy at 0 K (Hartree): -424.189772
Internal energy at 298.15 K (Hartree): -424.180283
Enthalpy at 298.15 K (Hartree): -424.179339
Free energy at 298.15 K (Hartree): -424.223615
Heat capacity at 298.15 K (cal/mol K): 36.587
Atomization energy at 0 K (kcal/mol): -1964.0617544061
Atomization energy at 298.15 K (kcal/mol): -1976.771321692
Atomization enthalpy at 298.15 K (kcal/mol): -1988.62622172
Atomization free energy at 298.15 K (kcal/mol): -1822.416657872