Molecule SMILES: N=C1NC(=O)C=CC=N1
Rotational constants A, B, C (GHz): 2.48432, 1.77236, 1.07932
Dipole moment mu (Debye): 3.845
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.1025
HOMO-LUMO gap (Hartree): 0.1553
Electronic spatial extent r2 (Bohr^2): 1041.981
Zero-point vibrational energy (Hartree): 0.103675
Internal energy at 0 K (Hartree): -432.91045
Internal energy at 298.15 K (Hartree): -432.903235
Enthalpy at 298.15 K (Hartree): -432.902291
Free energy at 298.15 K (Hartree): -432.94268
Heat capacity at 298.15 K (cal/mol K): 26.959
Atomization energy at 0 K (kcal/mol): -1480.333264067
Atomization energy at 298.15 K (kcal/mol): -1488.248662593
Atomization enthalpy at 298.15 K (kcal/mol): -1495.952590586
Atomization free energy at 298.15 K (kcal/mol): -1383.806064633