Molecule SMILES: NC1C2CN2C1C#N
Rotational constants A, B, C (GHz): 3.03694, 2.14521, 1.60725
Dipole moment mu (Debye): 2.8492
Isotropic polarizability alpha (Bohr^3): 64.67
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 817.4554
Zero-point vibrational energy (Hartree): 0.120505
Internal energy at 0 K (Hartree): -358.797952
Internal energy at 298.15 K (Hartree): -358.790767
Enthalpy at 298.15 K (Hartree): -358.789823
Free energy at 298.15 K (Hartree): -358.829284
Heat capacity at 298.15 K (cal/mol K): 27.005
Atomization energy at 0 K (kcal/mol): -1449.921040382
Atomization energy at 298.15 K (kcal/mol): -1458.743816922
Atomization enthalpy at 298.15 K (kcal/mol): -1467.041368429
Atomization free energy at 298.15 K (kcal/mol): -1348.842518171