Molecule SMILES: CN1C(=O)NC=CC1=N
Rotational constants A, B, C (GHz): 2.36541, 1.98734, 1.08726
Dipole moment mu (Debye): 3.9575
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1048.9562
Zero-point vibrational energy (Hartree): 0.127323
Internal energy at 0 K (Hartree): -434.144299
Internal energy at 298.15 K (Hartree): -434.136433
Enthalpy at 298.15 K (Hartree): -434.135489
Free energy at 298.15 K (Hartree): -434.176742
Heat capacity at 298.15 K (cal/mol K): 29.673
Atomization energy at 0 K (kcal/mol): -1626.732996294
Atomization energy at 298.15 K (kcal/mol): -1636.016991949
Atomization enthalpy at 298.15 K (kcal/mol): -1644.906911952
Atomization free energy at 298.15 K (kcal/mol): -1516.968494505