Molecule SMILES: N#CC1CNC(=N1)C#N
Rotational constants A, B, C (GHz): 4.42433, 0.98685, 0.85257
Dipole moment mu (Debye): 5.1137
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): -0.0715
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 1253.5851
Zero-point vibrational energy (Hartree): 0.091107
Internal energy at 0 K (Hartree): -411.812502
Internal energy at 298.15 K (Hartree): -411.80476
Enthalpy at 298.15 K (Hartree): -411.803816
Free energy at 298.15 K (Hartree): -411.845399
Heat capacity at 298.15 K (cal/mol K): 27.44
Atomization energy at 0 K (kcal/mol): -1406.941693954
Atomization energy at 298.15 K (kcal/mol): -1413.637842493
Atomization enthalpy at 298.15 K (kcal/mol): -1420.748774481
Atomization free energy at 298.15 K (kcal/mol): -1317.466440662