Molecule SMILES: CC12COCOCC1O2
Rotational constants A, B, C (GHz): 2.59052, 1.59615, 1.19259
Dipole moment mu (Debye): 0.2151
Isotropic polarizability alpha (Bohr^3): 70.45
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.3318
Electronic spatial extent r2 (Bohr^2): 1078.35
Zero-point vibrational energy (Hartree): 0.16001
Internal energy at 0 K (Hartree): -460.140154
Internal energy at 298.15 K (Hartree): -460.132195
Enthalpy at 298.15 K (Hartree): -460.131251
Free energy at 298.15 K (Hartree): -460.172336
Heat capacity at 298.15 K (cal/mol K): 31.164
Atomization energy at 0 K (kcal/mol): -1796.5927799951
Atomization energy at 298.15 K (kcal/mol): -1808.4847030541
Atomization enthalpy at 298.15 K (kcal/mol): -1819.1536110721
Atomization free energy at 298.15 K (kcal/mol): -1667.020329112