Molecule SMILES: C#CCN1C2C3NC3C12
Rotational constants A, B, C (GHz): 4.71041, 1.02669, 0.96042
Dipole moment mu (Debye): 3.0465
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): 0.0521
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1238.2692
Zero-point vibrational energy (Hartree): 0.134532
Internal energy at 0 K (Hartree): -380.707974
Internal energy at 298.15 K (Hartree): -380.70004
Enthalpy at 298.15 K (Hartree): -380.699096
Free energy at 298.15 K (Hartree): -380.740923
Heat capacity at 298.15 K (cal/mol K): 31.016
Atomization energy at 0 K (kcal/mol): -1638.215155976
Atomization energy at 298.15 K (kcal/mol): -1648.3462887811
Atomization enthalpy at 298.15 K (kcal/mol): -1657.829204789
Atomization free energy at 298.15 K (kcal/mol): -1522.6468234461