Molecule SMILES: CC12NC1C(N)C2C#N
Rotational constants A, B, C (GHz): 2.13767, 1.71621, 1.16631
Dipole moment mu (Debye): 6.1788
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1099.86
Zero-point vibrational energy (Hartree): 0.148401
Internal energy at 0 K (Hartree): -398.097321
Internal energy at 298.15 K (Hartree): -398.088585
Enthalpy at 298.15 K (Hartree): -398.08764
Free energy at 298.15 K (Hartree): -398.130481
Heat capacity at 298.15 K (cal/mol K): 33.017
Atomization energy at 0 K (kcal/mol): -1733.587111341
Atomization energy at 298.15 K (kcal/mol): -1744.1029071631
Atomization enthalpy at 298.15 K (kcal/mol): -1754.178191667
Atomization free energy at 298.15 K (kcal/mol): -1611.157595405