Molecule SMILES: O=CC(=O)C1CC(=O)O1
Rotational constants A, B, C (GHz): 3.95513, 1.02289, 0.89604
Dipole moment mu (Debye): 3.3819
Isotropic polarizability alpha (Bohr^3): 59.89
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): -0.1193
HOMO-LUMO gap (Hartree): 0.1527
Electronic spatial extent r2 (Bohr^2): 1218.9957
Zero-point vibrational energy (Hartree): 0.086731
Internal energy at 0 K (Hartree): -493.731233
Internal energy at 298.15 K (Hartree): -493.723007
Enthalpy at 298.15 K (Hartree): -493.722063
Free energy at 298.15 K (Hartree): -493.765946
Heat capacity at 298.15 K (cal/mol K): 27.902
Atomization energy at 0 K (kcal/mol): -1404.3431791851
Atomization energy at 298.15 K (kcal/mol): -1410.735613368
Atomization enthalpy at 298.15 K (kcal/mol): -1417.846545356
Atomization free energy at 298.15 K (kcal/mol): -1316.2158152251