Molecule SMILES: C1C=CCN=C(N1)C#N
Rotational constants A, B, C (GHz): 3.44351, 1.22973, 0.92237
Dipole moment mu (Debye): 5.1574
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1208.1645
Zero-point vibrational energy (Hartree): 0.126155
Internal energy at 0 K (Hartree): -396.937808
Internal energy at 298.15 K (Hartree): -396.929642
Enthalpy at 298.15 K (Hartree): -396.928697
Free energy at 298.15 K (Hartree): -396.971108
Heat capacity at 298.15 K (cal/mol K): 29.73
Atomization energy at 0 K (kcal/mol): -1633.833888138
Atomization energy at 298.15 K (kcal/mol): -1642.930258602
Atomization enthalpy at 298.15 K (kcal/mol): -1651.819551096
Atomization free energy at 298.15 K (kcal/mol): -1524.863185234