Molecule SMILES: O=CC1COC(=O)CO1
Rotational constants A, B, C (GHz): 4.44504, 1.04115, 0.86916
Dipole moment mu (Debye): 2.4313
Isotropic polarizability alpha (Bohr^3): 62.35
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): -0.0532
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1235.1214
Zero-point vibrational energy (Hartree): 0.111384
Internal energy at 0 K (Hartree): -494.927958
Internal energy at 298.15 K (Hartree): -494.919767
Enthalpy at 298.15 K (Hartree): -494.918823
Free energy at 298.15 K (Hartree): -494.961738
Heat capacity at 298.15 K (cal/mol K): 28.699
Atomization energy at 0 K (kcal/mol): -1527.4472672961
Atomization energy at 298.15 K (kcal/mol): -1535.638769782
Atomization enthalpy at 298.15 K (kcal/mol): -1543.93569378
Atomization free energy at 298.15 K (kcal/mol): -1425.363475667