Molecule SMILES: CC1=CNC(=N)C(=O)O1
Rotational constants A, B, C (GHz): 3.12095, 1.46014, 1.00093
Dipole moment mu (Debye): 4.7888
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.166
Electronic spatial extent r2 (Bohr^2): 1125.5064
Zero-point vibrational energy (Hartree): 0.113435
Internal energy at 0 K (Hartree): -454.000888
Internal energy at 298.15 K (Hartree): -453.992896
Enthalpy at 298.15 K (Hartree): -453.991952
Free energy at 298.15 K (Hartree): -454.033528
Heat capacity at 298.15 K (cal/mol K): 29.824
Atomization energy at 0 K (kcal/mol): -1549.01224159
Atomization energy at 298.15 K (kcal/mol): -1557.328618367
Atomization enthalpy at 298.15 K (kcal/mol): -1565.6255423651
Atomization free energy at 298.15 K (kcal/mol): -1446.108923207