Molecule SMILES: CC(O)C1CC2C(O)C12
Rotational constants A, B, C (GHz): 2.64967, 1.20225, 1.1066
Dipole moment mu (Debye): 2.4864
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1230.0669
Zero-point vibrational energy (Hartree): 0.18147
Internal energy at 0 K (Hartree): -424.188126
Internal energy at 298.15 K (Hartree): -424.178715
Enthalpy at 298.15 K (Hartree): -424.177771
Free energy at 298.15 K (Hartree): -424.222099
Heat capacity at 298.15 K (cal/mol K): 36.022
Atomization energy at 0 K (kcal/mol): -1963.0288745921
Atomization energy at 298.15 K (kcal/mol): -1975.78738758
Atomization enthalpy at 298.15 K (kcal/mol): -1987.642287608
Atomization free energy at 298.15 K (kcal/mol): -1821.465354228