Molecule SMILES: N#CC12C3C4CC1C4N23
Rotational constants A, B, C (GHz): 3.97687, 1.52436, 1.38098
Dipole moment mu (Debye): 5.0939
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 927.4173
Zero-point vibrational energy (Hartree): 0.115009
Internal energy at 0 K (Hartree): -379.597216
Internal energy at 298.15 K (Hartree): -379.591031
Enthalpy at 298.15 K (Hartree): -379.590087
Free energy at 298.15 K (Hartree): -379.627768
Heat capacity at 298.15 K (cal/mol K): 25.039
Atomization energy at 0 K (kcal/mol): -1569.056134068
Atomization energy at 298.15 K (kcal/mol): -1578.5076746261
Atomization enthalpy at 298.15 K (kcal/mol): -1586.804598624
Atomization free energy at 298.15 K (kcal/mol): -1465.354624237