Molecule SMILES: C1C2C3CN4C1C2C34
Rotational constants A, B, C (GHz): 3.6321, 2.80014, 2.78327
Dipole moment mu (Debye): 1.6181
Isotropic polarizability alpha (Bohr^3): 69.65
HOMO energy (Hartree): -0.2046
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 647.3316
Zero-point vibrational energy (Hartree): 0.146011
Internal energy at 0 K (Hartree): -326.633713
Internal energy at 298.15 K (Hartree): -326.62869
Enthalpy at 298.15 K (Hartree): -326.627745
Free energy at 298.15 K (Hartree): -326.662366
Heat capacity at 298.15 K (cal/mol K): 22.449
Atomization energy at 0 K (kcal/mol): -1644.067932419
Atomization energy at 298.15 K (kcal/mol): -1656.0257439231
Atomization enthalpy at 298.15 K (kcal/mol): -1665.508659931
Atomization free energy at 298.15 K (kcal/mol): -1528.5535656631