Molecule SMILES: CC(O)C1C(O)C1C=O
Rotational constants A, B, C (GHz): 2.1384, 1.27913, 0.9393
Dipole moment mu (Debye): 3.8013
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1291.467
Zero-point vibrational energy (Hartree): 0.156344
Internal energy at 0 K (Hartree): -460.14852
Internal energy at 298.15 K (Hartree): -460.138542
Enthalpy at 298.15 K (Hartree): -460.137598
Free energy at 298.15 K (Hartree): -460.183741
Heat capacity at 298.15 K (cal/mol K): 36.268
Atomization energy at 0 K (kcal/mol): -1801.8425202891
Atomization energy at 298.15 K (kcal/mol): -1812.467502677
Atomization enthalpy at 298.15 K (kcal/mol): -1823.136410695
Atomization free energy at 298.15 K (kcal/mol): -1674.177069257