Molecule SMILES: N#CC12NCC1CC=C2
Rotational constants A, B, C (GHz): 2.60175, 1.62754, 1.29626
Dipole moment mu (Debye): 3.6392
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1019.0817
Zero-point vibrational energy (Hartree): 0.13833
Internal energy at 0 K (Hartree): -380.86966
Internal energy at 298.15 K (Hartree): -380.862114
Enthalpy at 298.15 K (Hartree): -380.86117
Free energy at 298.15 K (Hartree): -380.902061
Heat capacity at 298.15 K (cal/mol K): 28.958
Atomization energy at 0 K (kcal/mol): -1739.67457615
Atomization energy at 298.15 K (kcal/mol): -1750.049182447
Atomization enthalpy at 298.15 K (kcal/mol): -1759.532098455
Atomization free energy at 298.15 K (kcal/mol): -1623.762368688