Molecule SMILES: CC1=CC(=O)NC=NC1
Rotational constants A, B, C (GHz): 2.39029, 1.61795, 1.01942
Dipole moment mu (Debye): 1.7343
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1146.0157
Zero-point vibrational energy (Hartree): 0.13776
Internal energy at 0 K (Hartree): -418.05669
Internal energy at 298.15 K (Hartree): -418.048621
Enthalpy at 298.15 K (Hartree): -418.047677
Free energy at 298.15 K (Hartree): -418.089431
Heat capacity at 298.15 K (cal/mol K): 30.304
Atomization energy at 0 K (kcal/mol): -1720.361731657
Atomization energy at 298.15 K (kcal/mol): -1730.4075232381
Atomization enthalpy at 298.15 K (kcal/mol): -1739.8904392461
Atomization free energy at 298.15 K (kcal/mol): -1604.406853583