Molecule SMILES: CC(=O)n1c(=O)onn1
Rotational constants A, B, C (GHz): 2.93267, 1.62838, 1.05382
Dipole moment mu (Debye): 3.78
Isotropic polarizability alpha (Bohr^3): 58.01
HOMO energy (Hartree): -0.2982
LUMO energy (Hartree): -0.0812
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1025.7674
Zero-point vibrational energy (Hartree): 0.075479
Internal energy at 0 K (Hartree): -505.941913
Internal energy at 298.15 K (Hartree): -505.934165
Enthalpy at 298.15 K (Hartree): -505.933221
Free energy at 298.15 K (Hartree): -505.974964
Heat capacity at 298.15 K (cal/mol K): 26.851
Atomization energy at 0 K (kcal/mol): -1227.067494122
Atomization energy at 298.15 K (kcal/mol): -1232.870069845
Atomization enthalpy at 298.15 K (kcal/mol): -1239.388005828
Atomization free energy at 298.15 K (kcal/mol): -1143.914394005