Molecule SMILES: N=C1NCC1(C#N)C#N
Rotational constants A, B, C (GHz): 1.89386, 1.67025, 1.33225
Dipole moment mu (Debye): 6.6401
Isotropic polarizability alpha (Bohr^3): 69.36
HOMO energy (Hartree): -0.2757
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1017.2613
Zero-point vibrational energy (Hartree): 0.089374
Internal energy at 0 K (Hartree): -411.787678
Internal energy at 298.15 K (Hartree): -411.779397
Enthalpy at 298.15 K (Hartree): -411.778453
Free energy at 298.15 K (Hartree): -411.820847
Heat capacity at 298.15 K (cal/mol K): 29.325
Atomization energy at 0 K (kcal/mol): -1391.364410538
Atomization energy at 298.15 K (kcal/mol): -1397.722331726
Atomization enthalpy at 298.15 K (kcal/mol): -1404.833263714
Atomization free energy at 298.15 K (kcal/mol): -1302.059839694