Molecule SMILES: NCC1(CNC=N1)C#N
Rotational constants A, B, C (GHz): 2.36059, 1.48318, 1.18989
Dipole moment mu (Debye): 5.2579
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1091.9443
Zero-point vibrational energy (Hartree): 0.138303
Internal energy at 0 K (Hartree): -414.202072
Internal energy at 298.15 K (Hartree): -414.193475
Enthalpy at 298.15 K (Hartree): -414.192531
Free energy at 298.15 K (Hartree): -414.235476
Heat capacity at 298.15 K (cal/mol K): 31.7
Atomization energy at 0 K (kcal/mol): -1650.715135256
Atomization energy at 298.15 K (kcal/mol): -1660.428974576
Atomization enthalpy at 298.15 K (kcal/mol): -1669.911890584
Atomization free energy at 298.15 K (kcal/mol): -1534.816105483