Molecule SMILES: CNC1C(C#N)C1C#N
Rotational constants A, B, C (GHz): 1.93612, 1.48762, 1.1593
Dipole moment mu (Debye): 5.6252
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1138.1
Zero-point vibrational energy (Hartree): 0.124132
Internal energy at 0 K (Hartree): -396.927107
Internal energy at 298.15 K (Hartree): -396.918
Enthalpy at 298.15 K (Hartree): -396.917056
Free energy at 298.15 K (Hartree): -396.96141
Heat capacity at 298.15 K (cal/mol K): 32.127
Atomization energy at 0 K (kcal/mol): -1627.118914329
Atomization energy at 298.15 K (kcal/mol): -1635.624798824
Atomization enthalpy at 298.15 K (kcal/mol): -1644.514718827
Atomization free energy at 298.15 K (kcal/mol): -1518.777602952