Molecule SMILES: CC12COCC(CO1)O2
Rotational constants A, B, C (GHz): 2.63561, 1.85552, 1.54044
Dipole moment mu (Debye): 0.9879
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0885
HOMO-LUMO gap (Hartree): 0.3288
Electronic spatial extent r2 (Bohr^2): 949.2686
Zero-point vibrational energy (Hartree): 0.160844
Internal energy at 0 K (Hartree): -460.174485
Internal energy at 298.15 K (Hartree): -460.166995
Enthalpy at 298.15 K (Hartree): -460.16605
Free energy at 298.15 K (Hartree): -460.205971
Heat capacity at 298.15 K (cal/mol K): 30.015
Atomization energy at 0 K (kcal/mol): -1818.1357914741
Atomization energy at 298.15 K (kcal/mol): -1830.322016254
Atomization enthalpy at 298.15 K (kcal/mol): -1840.990296763
Atomization free energy at 298.15 K (kcal/mol): -1688.1265943271