Molecule SMILES: CC12NC1C(C#N)C2N
Rotational constants A, B, C (GHz): 3.16089, 1.3052, 1.11212
Dipole moment mu (Debye): 4.9234
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1131.7469
Zero-point vibrational energy (Hartree): 0.14849
Internal energy at 0 K (Hartree): -398.100384
Internal energy at 298.15 K (Hartree): -398.09166
Enthalpy at 298.15 K (Hartree): -398.090715
Free energy at 298.15 K (Hartree): -398.133527
Heat capacity at 298.15 K (cal/mol K): 32.991
Atomization energy at 0 K (kcal/mol): -1735.5091714081
Atomization energy at 298.15 K (kcal/mol): -1746.032497338
Atomization enthalpy at 298.15 K (kcal/mol): -1756.107781842
Atomization free energy at 298.15 K (kcal/mol): -1613.0689878191