Molecule SMILES: C1C2C3C4CC3C4N12
Rotational constants A, B, C (GHz): 5.32085, 2.12262, 2.05238
Dipole moment mu (Debye): 1.4077
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.095
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 723.9425
Zero-point vibrational energy (Hartree): 0.145828
Internal energy at 0 K (Hartree): -326.647412
Internal energy at 298.15 K (Hartree): -326.642123
Enthalpy at 298.15 K (Hartree): -326.641179
Free energy at 298.15 K (Hartree): -326.67636
Heat capacity at 298.15 K (cal/mol K): 23.142
Atomization energy at 0 K (kcal/mol): -1652.66417821
Atomization energy at 298.15 K (kcal/mol): -1664.4550723201
Atomization enthalpy at 298.15 K (kcal/mol): -1673.938615837
Atomization free energy at 298.15 K (kcal/mol): -1537.334926609