Molecule SMILES: CC(O)C1NC1C(C)=O
Rotational constants A, B, C (GHz): 2.61485, 1.09461, 0.96435
Dipole moment mu (Debye): 4.4839
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1342.7967
Zero-point vibrational energy (Hartree): 0.167945
Internal energy at 0 K (Hartree): -440.275642
Internal energy at 298.15 K (Hartree): -440.265269
Enthalpy at 298.15 K (Hartree): -440.264325
Free energy at 298.15 K (Hartree): -440.311816
Heat capacity at 298.15 K (cal/mol K): 37.07
Atomization energy at 0 K (kcal/mol): -1869.341780892
Atomization energy at 298.15 K (kcal/mol): -1880.607449969
Atomization enthalpy at 298.15 K (kcal/mol): -1891.869353992
Atomization free energy at 298.15 K (kcal/mol): -1735.5367818041