Molecule SMILES: CC(=O)C1COC(=O)O1
Rotational constants A, B, C (GHz): 3.1445, 1.2753, 1.02011
Dipole moment mu (Debye): 3.2579
Isotropic polarizability alpha (Bohr^3): 61.29
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1133.0895
Zero-point vibrational energy (Hartree): 0.11147
Internal energy at 0 K (Hartree): -494.967816
Internal energy at 298.15 K (Hartree): -494.959465
Enthalpy at 298.15 K (Hartree): -494.958521
Free energy at 298.15 K (Hartree): -495.002331
Heat capacity at 298.15 K (cal/mol K): 28.961
Atomization energy at 0 K (kcal/mol): -1552.4585210181
Atomization energy at 298.15 K (kcal/mol): -1560.549622064
Atomization enthalpy at 298.15 K (kcal/mol): -1568.8465460621
Atomization free energy at 298.15 K (kcal/mol): -1450.8359485041