Molecule SMILES: C1C2(CO1)COC(=O)O2
Rotational constants A, B, C (GHz): 4.2086, 1.16651, 1.06452
Dipole moment mu (Debye): 3.6602
Isotropic polarizability alpha (Bohr^3): 61.02
HOMO energy (Hartree): -0.2749
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1103.2462
Zero-point vibrational energy (Hartree): 0.113089
Internal energy at 0 K (Hartree): -494.923526
Internal energy at 298.15 K (Hartree): -494.91609
Enthalpy at 298.15 K (Hartree): -494.915146
Free energy at 298.15 K (Hartree): -494.956751
Heat capacity at 298.15 K (cal/mol K): 26.588
Atomization energy at 0 K (kcal/mol): -1524.6661474081
Atomization energy at 298.15 K (kcal/mol): -1533.3314191891
Atomization enthalpy at 298.15 K (kcal/mol): -1541.6283431871
Atomization free energy at 298.15 K (kcal/mol): -1422.234088284