Molecule SMILES: C1COC(=O)CC1=O
Rotational constants A, B, C (GHz): 3.42535, 1.90169, 1.32032
Dipole moment mu (Debye): 3.7241
Isotropic polarizability alpha (Bohr^3): 58.05
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 875.7293
Zero-point vibrational energy (Hartree): 0.107367
Internal energy at 0 K (Hartree): -419.737189
Internal energy at 298.15 K (Hartree): -419.730302
Enthalpy at 298.15 K (Hartree): -419.729357
Free energy at 298.15 K (Hartree): -419.768808
Heat capacity at 298.15 K (cal/mol K): 25.329
Atomization energy at 0 K (kcal/mol): -1448.2619065861
Atomization energy at 298.15 K (kcal/mol): -1456.3831280641
Atomization enthalpy at 298.15 K (kcal/mol): -1464.087056057
Atomization free energy at 298.15 K (kcal/mol): -1354.205210085