Molecule SMILES: C1C2C1C13CC4C1N2C34
Rotational constants A, B, C (GHz): 3.97914, 1.87646, 1.63538
Dipole moment mu (Debye): 1.5434
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 860.4911
Zero-point vibrational energy (Hartree): 0.150403
Internal energy at 0 K (Hartree): -364.670567
Internal energy at 298.15 K (Hartree): -364.664789
Enthalpy at 298.15 K (Hartree): -364.663845
Free energy at 298.15 K (Hartree): -364.700188
Heat capacity at 298.15 K (cal/mol K): 25.969
Atomization energy at 0 K (kcal/mol): -1763.3460981571
Atomization energy at 298.15 K (kcal/mol): -1775.7193206191
Atomization enthalpy at 298.15 K (kcal/mol): -1785.795232632
Atomization free energy at 298.15 K (kcal/mol): -1639.3120417081