Molecule SMILES: CC(O)C1CCOCO1
Rotational constants A, B, C (GHz): 3.17123, 1.10907, 0.99272
Dipole moment mu (Debye): 2.077
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.343
Electronic spatial extent r2 (Bohr^2): 1284.6565
Zero-point vibrational energy (Hartree): 0.183286
Internal energy at 0 K (Hartree): -461.369641
Internal energy at 298.15 K (Hartree): -461.36075
Enthalpy at 298.15 K (Hartree): -461.359806
Free energy at 298.15 K (Hartree): -461.403106
Heat capacity at 298.15 K (cal/mol K): 34.154
Atomization energy at 0 K (kcal/mol): -1940.2553179641
Atomization energy at 298.15 K (kcal/mol): -1953.3395081231
Atomization enthalpy at 298.15 K (kcal/mol): -1965.194408151
Atomization free energy at 298.15 K (kcal/mol): -1798.1169993561