Molecule SMILES: N#CC1NCC=C1
Rotational constants A, B, C (GHz): 6.54707, 1.99577, 1.68387
Dipole moment mu (Debye): 4.9261
Isotropic polarizability alpha (Bohr^3): 59.28
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 720.7529
Zero-point vibrational energy (Hartree): 0.103611
Internal energy at 0 K (Hartree): -303.503801
Internal energy at 298.15 K (Hartree): -303.497559
Enthalpy at 298.15 K (Hartree): -303.496615
Free energy at 298.15 K (Hartree): -303.534201
Heat capacity at 298.15 K (cal/mol K): 22.486
Atomization energy at 0 K (kcal/mol): -1318.133482729
Atomization energy at 298.15 K (kcal/mol): -1325.770894768
Atomization enthalpy at 298.15 K (kcal/mol): -1332.883081774
Atomization free energy at 298.15 K (kcal/mol): -1232.59082834