Molecule SMILES: CN1C2C3C2C1C3C#N
Rotational constants A, B, C (GHz): 3.72723, 1.3244, 1.15643
Dipole moment mu (Debye): 4.0292
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1072.6875
Zero-point vibrational energy (Hartree): 0.136774
Internal energy at 0 K (Hartree): -380.808706
Internal energy at 298.15 K (Hartree): -380.80123
Enthalpy at 298.15 K (Hartree): -380.800286
Free energy at 298.15 K (Hartree): -380.840579
Heat capacity at 298.15 K (cal/mol K): 29.067
Atomization energy at 0 K (kcal/mol): -1701.425392564
Atomization energy at 298.15 K (kcal/mol): -1711.843924491
Atomization enthalpy at 298.15 K (kcal/mol): -1721.326840499
Atomization free energy at 298.15 K (kcal/mol): -1585.18186035