Molecule SMILES: CC(=O)C1OC1C=O
Rotational constants A, B, C (GHz): 3.51052, 1.39088, 1.23524
Dipole moment mu (Debye): 3.9434
Isotropic polarizability alpha (Bohr^3): 59.82
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0595
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 1003.1093
Zero-point vibrational energy (Hartree): 0.103423
Internal energy at 0 K (Hartree): -419.673865
Internal energy at 298.15 K (Hartree): -419.665569
Enthalpy at 298.15 K (Hartree): -419.664625
Free energy at 298.15 K (Hartree): -419.707641
Heat capacity at 298.15 K (cal/mol K): 28.206
Atomization energy at 0 K (kcal/mol): -1408.52552667
Atomization energy at 298.15 K (kcal/mol): -1415.762587967
Atomization enthalpy at 298.15 K (kcal/mol): -1423.467143469
Atomization free energy at 298.15 K (kcal/mol): -1315.822367082