Molecule SMILES: CC12OC(=O)NC1C2O
Rotational constants A, B, C (GHz): 2.52148, 1.64247, 1.34931
Dipole moment mu (Debye): 5.6465
Isotropic polarizability alpha (Bohr^3): 64.81
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0428
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 995.7227
Zero-point vibrational energy (Hartree): 0.124015
Internal energy at 0 K (Hartree): -475.048443
Internal energy at 298.15 K (Hartree): -475.040345
Enthalpy at 298.15 K (Hartree): -475.039401
Free energy at 298.15 K (Hartree): -475.080756
Heat capacity at 298.15 K (cal/mol K): 30.839
Atomization energy at 0 K (kcal/mol): -1590.7817506661
Atomization energy at 298.15 K (kcal/mol): -1599.920164233
Atomization enthalpy at 298.15 K (kcal/mol): -1608.810084236
Atomization free energy at 298.15 K (kcal/mol): -1481.039839201