Molecule SMILES: CC1CC(=O)COC1=O
Rotational constants A, B, C (GHz): 2.74321, 1.41074, 1.11417
Dipole moment mu (Debye): 1.8855
Isotropic polarizability alpha (Bohr^3): 68.06
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1098.651
Zero-point vibrational energy (Hartree): 0.135381
Internal energy at 0 K (Hartree): -459.022436
Internal energy at 298.15 K (Hartree): -459.01398
Enthalpy at 298.15 K (Hartree): -459.013036
Free energy at 298.15 K (Hartree): -459.055959
Heat capacity at 298.15 K (cal/mol K): 30.934
Atomization energy at 0 K (kcal/mol): -1723.0662954471
Atomization energy at 298.15 K (kcal/mol): -1732.869241045
Atomization enthalpy at 298.15 K (kcal/mol): -1742.3521570531
Atomization free energy at 298.15 K (kcal/mol): -1607.706295905