Molecule SMILES: NC1C(N)C1(N)C#N
Rotational constants A, B, C (GHz): 3.16338, 1.53152, 1.42526
Dipole moment mu (Debye): 4.0566
Isotropic polarizability alpha (Bohr^3): 66.96
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 945.5549
Zero-point vibrational energy (Hartree): 0.131565
Internal energy at 0 K (Hartree): -376.076337
Internal energy at 298.15 K (Hartree): -376.067468
Enthalpy at 298.15 K (Hartree): -376.066524
Free energy at 298.15 K (Hartree): -376.109339
Heat capacity at 298.15 K (cal/mol K): 32.224
Atomization energy at 0 K (kcal/mol): -1475.663342089
Atomization energy at 298.15 K (kcal/mol): -1484.317318708
Atomization enthalpy at 298.15 K (kcal/mol): -1493.20786622
Atomization free energy at 298.15 K (kcal/mol): -1368.639172103