Molecule SMILES: CC(O)C1OCC11CO1
Rotational constants A, B, C (GHz): 2.54211, 1.37752, 0.99264
Dipole moment mu (Debye): 0.7698
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1214.1903
Zero-point vibrational energy (Hartree): 0.156987
Internal energy at 0 K (Hartree): -460.115258
Internal energy at 298.15 K (Hartree): -460.106071
Enthalpy at 298.15 K (Hartree): -460.105127
Free energy at 298.15 K (Hartree): -460.149315
Heat capacity at 298.15 K (cal/mol K): 33.96
Atomization energy at 0 K (kcal/mol): -1780.9703159311
Atomization energy at 298.15 K (kcal/mol): -1792.091657938
Atomization enthalpy at 298.15 K (kcal/mol): -1802.760565956
Atomization free energy at 298.15 K (kcal/mol): -1652.574444423