Molecule SMILES: C1C2C3C2N2C4C1C4C32
Rotational constants A, B, C (GHz): 2.89567, 2.49744, 1.88501
Dipole moment mu (Debye): 1.3512
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 799.4657
Zero-point vibrational energy (Hartree): 0.152402
Internal energy at 0 K (Hartree): -364.735216
Internal energy at 298.15 K (Hartree): -364.729729
Enthalpy at 298.15 K (Hartree): -364.728785
Free energy at 298.15 K (Hartree): -364.764605
Heat capacity at 298.15 K (cal/mol K): 24.842
Atomization energy at 0 K (kcal/mol): -1803.913927498
Atomization energy at 298.15 K (kcal/mol): -1816.4697550791
Atomization enthalpy at 298.15 K (kcal/mol): -1826.545667092
Atomization free energy at 298.15 K (kcal/mol): -1679.7342889611