Molecule SMILES: CC(=O)c1[nH]c(=O)on1
Rotational constants A, B, C (GHz): 4.41688, 1.1012, 0.88624
Dipole moment mu (Debye): 3.5028
Isotropic polarizability alpha (Bohr^3): 62.12
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): -0.0905
HOMO-LUMO gap (Hartree): 0.1832
Electronic spatial extent r2 (Bohr^2): 1206.6102
Zero-point vibrational energy (Hartree): 0.088212
Internal energy at 0 K (Hartree): -489.926043
Internal energy at 298.15 K (Hartree): -489.91801
Enthalpy at 298.15 K (Hartree): -489.917066
Free energy at 298.15 K (Hartree): -489.959654
Heat capacity at 298.15 K (cal/mol K): 28.061
Atomization energy at 0 K (kcal/mol): -1365.7130976361
Atomization energy at 298.15 K (kcal/mol): -1372.226013547
Atomization enthalpy at 298.15 K (kcal/mol): -1379.336945535
Atomization free energy at 298.15 K (kcal/mol): -1276.5340285921