Molecule SMILES: N#CC12NC1C1CC2C1
Rotational constants A, B, C (GHz): 3.43815, 1.51668, 1.32546
Dipole moment mu (Debye): 3.5159
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 981.5206
Zero-point vibrational energy (Hartree): 0.13939
Internal energy at 0 K (Hartree): -380.832743
Internal energy at 298.15 K (Hartree): -380.826097
Enthalpy at 298.15 K (Hartree): -380.825153
Free energy at 298.15 K (Hartree): -380.863671
Heat capacity at 298.15 K (cal/mol K): 27.369
Atomization energy at 0 K (kcal/mol): -1716.508826397
Atomization energy at 298.15 K (kcal/mol): -1727.448190794
Atomization enthalpy at 298.15 K (kcal/mol): -1736.931106802
Atomization free energy at 298.15 K (kcal/mol): -1599.672298178