Molecule SMILES: N=C1NC(C#N)C1C#N
Rotational constants A, B, C (GHz): 2.32003, 1.54776, 1.02396
Dipole moment mu (Debye): 6.6902
Isotropic polarizability alpha (Bohr^3): 69.56
HOMO energy (Hartree): -0.2793
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1095.1941
Zero-point vibrational energy (Hartree): 0.089581
Internal energy at 0 K (Hartree): -411.791658
Internal energy at 298.15 K (Hartree): -411.783498
Enthalpy at 298.15 K (Hartree): -411.782553
Free energy at 298.15 K (Hartree): -411.825056
Heat capacity at 298.15 K (cal/mol K): 28.844
Atomization energy at 0 K (kcal/mol): -1393.861896358
Atomization energy at 298.15 K (kcal/mol): -1400.295746135
Atomization enthalpy at 298.15 K (kcal/mol): -1407.406050614
Atomization free energy at 298.15 K (kcal/mol): -1304.701025075