Molecule SMILES: N#CC1C2CC3C(C2)N13
Rotational constants A, B, C (GHz): 3.60095, 1.4848, 1.45159
Dipole moment mu (Debye): 4.7981
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 948.6582
Zero-point vibrational energy (Hartree): 0.139982
Internal energy at 0 K (Hartree): -380.881516
Internal energy at 298.15 K (Hartree): -380.875045
Enthalpy at 298.15 K (Hartree): -380.874101
Free energy at 298.15 K (Hartree): -380.912304
Heat capacity at 298.15 K (cal/mol K): 26.443
Atomization energy at 0 K (kcal/mol): -1747.114322854
Atomization energy at 298.15 K (kcal/mol): -1758.1635013261
Atomization enthalpy at 298.15 K (kcal/mol): -1767.646417334
Atomization free energy at 298.15 K (kcal/mol): -1630.189943375