Molecule SMILES: O=COC1C2NC2C1=O
Rotational constants A, B, C (GHz): 2.77667, 1.33567, 1.1168
Dipole moment mu (Debye): 5.9968
Isotropic polarizability alpha (Bohr^3): 63.73
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0486
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1075.9672
Zero-point vibrational energy (Hartree): 0.099656
Internal energy at 0 K (Hartree): -473.79606
Internal energy at 298.15 K (Hartree): -473.788247
Enthalpy at 298.15 K (Hartree): -473.787302
Free energy at 298.15 K (Hartree): -473.82919
Heat capacity at 298.15 K (cal/mol K): 27.895
Atomization energy at 0 K (kcal/mol): -1432.7517666331
Atomization energy at 298.15 K (kcal/mol): -1440.2919147771
Atomization enthalpy at 298.15 K (kcal/mol): -1447.995215261
Atomization free energy at 298.15 K (kcal/mol): -1336.893491793