Molecule SMILES: NC1=CC(=O)NC(=N)C1
Rotational constants A, B, C (GHz): 1.98073, 1.78502, 0.94796
Dipole moment mu (Debye): 4.0419
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1171.1792
Zero-point vibrational energy (Hartree): 0.126615
Internal energy at 0 K (Hartree): -434.137184
Internal energy at 298.15 K (Hartree): -434.12906
Enthalpy at 298.15 K (Hartree): -434.128116
Free energy at 298.15 K (Hartree): -434.17025
Heat capacity at 298.15 K (cal/mol K): 31.016
Atomization energy at 0 K (kcal/mol): -1622.268269759
Atomization energy at 298.15 K (kcal/mol): -1631.390368092
Atomization enthalpy at 298.15 K (kcal/mol): -1640.280288095
Atomization free energy at 298.15 K (kcal/mol): -1512.894706077