Molecule SMILES: C#CC1NC23CN(C2)C13
Rotational constants A, B, C (GHz): 3.80182, 1.36424, 1.22445
Dipole moment mu (Debye): 1.6886
Isotropic polarizability alpha (Bohr^3): 80.9
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1039.7035
Zero-point vibrational energy (Hartree): 0.135793
Internal energy at 0 K (Hartree): -380.645156
Internal energy at 298.15 K (Hartree): -380.63785
Enthalpy at 298.15 K (Hartree): -380.636906
Free energy at 298.15 K (Hartree): -380.676559
Heat capacity at 298.15 K (cal/mol K): 29.943
Atomization energy at 0 K (kcal/mol): -1598.796295614
Atomization energy at 298.15 K (kcal/mol): -1609.3215040711
Atomization enthalpy at 298.15 K (kcal/mol): -1618.804420079
Atomization free energy at 298.15 K (kcal/mol): -1482.25783417