Molecule SMILES: C#CCC1C2C3NC3C12
Rotational constants A, B, C (GHz): 4.52095, 0.99169, 0.92334
Dipole moment mu (Debye): 2.6819
Isotropic polarizability alpha (Bohr^3): 81.32
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): 0.0598
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1288.2101
Zero-point vibrational energy (Hartree): 0.146829
Internal energy at 0 K (Hartree): -364.676713
Internal energy at 298.15 K (Hartree): -364.668624
Enthalpy at 298.15 K (Hartree): -364.66768
Free energy at 298.15 K (Hartree): -364.710426
Heat capacity at 298.15 K (cal/mol K): 31.698
Atomization energy at 0 K (kcal/mol): -1767.2027684711
Atomization energy at 298.15 K (kcal/mol): -1778.1258176341
Atomization enthalpy at 298.15 K (kcal/mol): -1788.201729647
Atomization free energy at 298.15 K (kcal/mol): -1645.7364788501