Molecule SMILES: N#CC12NC3C=CC1C23
Rotational constants A, B, C (GHz): 4.28945, 1.39784, 1.2561
Dipole moment mu (Debye): 4.2915
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 977.4568
Zero-point vibrational energy (Hartree): 0.114978
Internal energy at 0 K (Hartree): -379.627221
Internal energy at 298.15 K (Hartree): -379.620672
Enthalpy at 298.15 K (Hartree): -379.619728
Free energy at 298.15 K (Hartree): -379.658038
Heat capacity at 298.15 K (cal/mol K): 26.495
Atomization energy at 0 K (kcal/mol): -1587.884541613
Atomization energy at 298.15 K (kcal/mol): -1597.107668895
Atomization enthalpy at 298.15 K (kcal/mol): -1605.404592893
Atomization free energy at 298.15 K (kcal/mol): -1484.349321667