Molecule SMILES: N#CC12CC1C=CCN2
Rotational constants A, B, C (GHz): 3.34761, 1.36977, 1.15424
Dipole moment mu (Debye): 4.5918
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1075.6433
Zero-point vibrational energy (Hartree): 0.138156
Internal energy at 0 K (Hartree): -380.867338
Internal energy at 298.15 K (Hartree): -380.859684
Enthalpy at 298.15 K (Hartree): -380.85874
Free energy at 298.15 K (Hartree): -380.899409
Heat capacity at 298.15 K (cal/mol K): 29.794
Atomization energy at 0 K (kcal/mol): -1738.2175002521
Atomization energy at 298.15 K (kcal/mol): -1748.5243355771
Atomization enthalpy at 298.15 K (kcal/mol): -1758.007251585
Atomization free energy at 298.15 K (kcal/mol): -1622.09821482