Molecule SMILES: C1C2C3C4C3N3C4C1C23
Rotational constants A, B, C (GHz): 3.2105, 2.33487, 2.06922
Dipole moment mu (Debye): 1.5149
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 772.3784
Zero-point vibrational energy (Hartree): 0.15244
Internal energy at 0 K (Hartree): -364.741609
Internal energy at 298.15 K (Hartree): -364.736366
Enthalpy at 298.15 K (Hartree): -364.735422
Free energy at 298.15 K (Hartree): -364.770787
Heat capacity at 298.15 K (cal/mol K): 24.106
Atomization energy at 0 K (kcal/mol): -1807.925592535
Atomization energy at 298.15 K (kcal/mol): -1820.634532312
Atomization enthalpy at 298.15 K (kcal/mol): -1830.710444325
Atomization free energy at 298.15 K (kcal/mol): -1683.6135495991