Molecule SMILES: CC1=CNC(=N)NC1=O
Rotational constants A, B, C (GHz): 3.19189, 1.39803, 0.97804
Dipole moment mu (Debye): 2.5652
Isotropic polarizability alpha (Bohr^3): 77
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.1906
Electronic spatial extent r2 (Bohr^2): 1155.4078
Zero-point vibrational energy (Hartree): 0.126681
Internal energy at 0 K (Hartree): -434.148989
Internal energy at 298.15 K (Hartree): -434.140871
Enthalpy at 298.15 K (Hartree): -434.139927
Free energy at 298.15 K (Hartree): -434.181708
Heat capacity at 298.15 K (cal/mol K): 30.573
Atomization energy at 0 K (kcal/mol): -1629.676013504
Atomization energy at 298.15 K (kcal/mol): -1638.801876891
Atomization enthalpy at 298.15 K (kcal/mol): -1647.691796894
Atomization free energy at 298.15 K (kcal/mol): -1520.084704199