Molecule SMILES: N=C1NC(=CN=C1)C#N
Rotational constants A, B, C (GHz): 3.49003, 1.28765, 0.94061
Dipole moment mu (Debye): 2.0531
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0946
HOMO-LUMO gap (Hartree): 0.1378
Electronic spatial extent r2 (Bohr^2): 1135.8547
Zero-point vibrational energy (Hartree): 0.092059
Internal energy at 0 K (Hartree): -411.828113
Internal energy at 298.15 K (Hartree): -411.820942
Enthalpy at 298.15 K (Hartree): -411.819998
Free energy at 298.15 K (Hartree): -411.860013
Heat capacity at 298.15 K (cal/mol K): 26.732
Atomization energy at 0 K (kcal/mol): -1416.737736953
Atomization energy at 298.15 K (kcal/mol): -1423.792193131
Atomization enthalpy at 298.15 K (kcal/mol): -1430.903125119
Atomization free energy at 298.15 K (kcal/mol): -1326.636857188