Molecule SMILES: C1C2C1C13CC4C1C2N34
Rotational constants A, B, C (GHz): 3.93457, 1.88483, 1.64967
Dipole moment mu (Debye): 1.6044
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 859.2239
Zero-point vibrational energy (Hartree): 0.150663
Internal energy at 0 K (Hartree): -364.685724
Internal energy at 298.15 K (Hartree): -364.67997
Enthalpy at 298.15 K (Hartree): -364.679026
Free energy at 298.15 K (Hartree): -364.715331
Heat capacity at 298.15 K (cal/mol K): 25.834
Atomization energy at 0 K (kcal/mol): -1772.8572520701
Atomization energy at 298.15 K (kcal/mol): -1785.2455347481
Atomization enthalpy at 298.15 K (kcal/mol): -1795.321446761
Atomization free energy at 298.15 K (kcal/mol): -1648.8144104951