Molecule SMILES: NC12CC3C1NC23C#N
Rotational constants A, B, C (GHz): 3.89358, 1.07045, 1.03734
Dipole moment mu (Debye): 7.5793
Isotropic polarizability alpha (Bohr^3): 104.09
HOMO energy (Hartree): -0.1378
LUMO energy (Hartree): -0.0659
HOMO-LUMO gap (Hartree): 0.0719
Electronic spatial extent r2 (Bohr^2): 1179.5222
Zero-point vibrational energy (Hartree): 0.122176
Internal energy at 0 K (Hartree): -396.821921
Internal energy at 298.15 K (Hartree): -396.813355
Enthalpy at 298.15 K (Hartree): -396.812411
Free energy at 298.15 K (Hartree): -396.855011
Heat capacity at 298.15 K (cal/mol K): 32.439
Atomization energy at 0 K (kcal/mol): -1561.113752655
Atomization energy at 298.15 K (kcal/mol): -1569.959119519
Atomization enthalpy at 298.15 K (kcal/mol): -1578.849039522
Atomization free energy at 298.15 K (kcal/mol): -1452.011272861