Molecule SMILES: CC(O)C1OC2CC1C2
Rotational constants A, B, C (GHz): 3.26521, 1.23308, 1.07842
Dipole moment mu (Debye): 1.0278
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1203.0439
Zero-point vibrational energy (Hartree): 0.183173
Internal energy at 0 K (Hartree): -424.204715
Internal energy at 298.15 K (Hartree): -424.196314
Enthalpy at 298.15 K (Hartree): -424.195369
Free energy at 298.15 K (Hartree): -424.237648
Heat capacity at 298.15 K (cal/mol K): 33.277
Atomization energy at 0 K (kcal/mol): -1973.4386213931
Atomization energy at 298.15 K (kcal/mol): -1986.830918471
Atomization enthalpy at 298.15 K (kcal/mol): -1998.68519099
Atomization free energy at 298.15 K (kcal/mol): -1831.222491669