Molecule SMILES: CC(O)CC(=O)C(N)=O
Rotational constants A, B, C (GHz): 2.89408, 1.08823, 0.90473
Dipole moment mu (Debye): 1.9204
Isotropic polarizability alpha (Bohr^3): 69.96
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0708
HOMO-LUMO gap (Hartree): 0.1774
Electronic spatial extent r2 (Bohr^2): 1323.1509
Zero-point vibrational energy (Hartree): 0.145884
Internal energy at 0 K (Hartree): -476.277658
Internal energy at 298.15 K (Hartree): -476.267833
Enthalpy at 298.15 K (Hartree): -476.266889
Free energy at 298.15 K (Hartree): -476.312743
Heat capacity at 298.15 K (cal/mol K): 35.794
Atomization energy at 0 K (kcal/mol): -1734.2736061871
Atomization energy at 298.15 K (kcal/mol): -1744.105417199
Atomization enthalpy at 298.15 K (kcal/mol): -1754.181329212
Atomization free energy at 298.15 K (kcal/mol): -1612.900187898