Molecule SMILES: C1C2C3C4C5C3C1C2N45
Rotational constants A, B, C (GHz): 3.66963, 2.09601, 2.06293
Dipole moment mu (Debye): 1.6037
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0952
HOMO-LUMO gap (Hartree): 0.329
Electronic spatial extent r2 (Bohr^2): 777.0809
Zero-point vibrational energy (Hartree): 0.152852
Internal energy at 0 K (Hartree): -364.766997
Internal energy at 298.15 K (Hartree): -364.761878
Enthalpy at 298.15 K (Hartree): -364.760934
Free energy at 298.15 K (Hartree): -364.796077
Heat capacity at 298.15 K (cal/mol K): 23.732
Atomization energy at 0 K (kcal/mol): -1823.8567910271
Atomization energy at 298.15 K (kcal/mol): -1836.6435419201
Atomization enthalpy at 298.15 K (kcal/mol): -1846.719453933
Atomization free energy at 298.15 K (kcal/mol): -1699.4832522091