Molecule SMILES: N#CC12NC3C4C3C1C24
Rotational constants A, B, C (GHz): 4.47856, 1.49001, 1.33637
Dipole moment mu (Debye): 4.6819
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 929.2272
Zero-point vibrational energy (Hartree): 0.115304
Internal energy at 0 K (Hartree): -379.621111
Internal energy at 298.15 K (Hartree): -379.614914
Enthalpy at 298.15 K (Hartree): -379.613969
Free energy at 298.15 K (Hartree): -379.651565
Heat capacity at 298.15 K (cal/mol K): 25.622
Atomization energy at 0 K (kcal/mol): -1584.050461623
Atomization energy at 298.15 K (kcal/mol): -1593.494472073
Atomization enthalpy at 298.15 K (kcal/mol): -1601.790768562
Atomization free energy at 298.15 K (kcal/mol): -1480.28745591