Molecule SMILES: N#CC12CC3C(C1)N3C2
Rotational constants A, B, C (GHz): 3.90827, 1.3977, 1.38675
Dipole moment mu (Debye): 3.3479
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 968.0784
Zero-point vibrational energy (Hartree): 0.139961
Internal energy at 0 K (Hartree): -380.885795
Internal energy at 298.15 K (Hartree): -380.879263
Enthalpy at 298.15 K (Hartree): -380.878319
Free energy at 298.15 K (Hartree): -380.916543
Heat capacity at 298.15 K (cal/mol K): 26.847
Atomization energy at 0 K (kcal/mol): -1749.799433865
Atomization energy at 298.15 K (kcal/mol): -1760.810334288
Atomization enthalpy at 298.15 K (kcal/mol): -1770.293250296
Atomization free energy at 298.15 K (kcal/mol): -1632.849954026