Molecule SMILES: O=CC1COC(=O)O1
Rotational constants A, B, C (GHz): 4.84563, 1.49981, 1.32605
Dipole moment mu (Debye): 3.59
Isotropic polarizability alpha (Bohr^3): 50.62
HOMO energy (Hartree): -0.284
LUMO energy (Hartree): -0.0621
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 875.4769
Zero-point vibrational energy (Hartree): 0.083483
Internal energy at 0 K (Hartree): -455.66435
Internal energy at 298.15 K (Hartree): -455.657522
Enthalpy at 298.15 K (Hartree): -455.656578
Free energy at 298.15 K (Hartree): -455.696451
Heat capacity at 298.15 K (cal/mol K): 23.26
Atomization energy at 0 K (kcal/mol): -1266.2215456861
Atomization energy at 298.15 K (kcal/mol): -1272.602057198
Atomization enthalpy at 298.15 K (kcal/mol): -1279.1206206901
Atomization free energy at 298.15 K (kcal/mol): -1185.5822466231