Molecule SMILES: NC1=CC(=O)C(=N)NC1
Rotational constants A, B, C (GHz): 3.0303, 1.39558, 0.9656
Dipole moment mu (Debye): 7.5529
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.0479
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 1156.4347
Zero-point vibrational energy (Hartree): 0.12684
Internal energy at 0 K (Hartree): -434.112073
Internal energy at 298.15 K (Hartree): -434.103933
Enthalpy at 298.15 K (Hartree): -434.102988
Free energy at 298.15 K (Hartree): -434.144773
Heat capacity at 298.15 K (cal/mol K): 30.971
Atomization energy at 0 K (kcal/mol): -1606.5108912601
Atomization energy at 298.15 K (kcal/mol): -1615.622949449
Atomization enthalpy at 298.15 K (kcal/mol): -1624.512241943
Atomization free energy at 298.15 K (kcal/mol): -1496.907659284