Molecule SMILES: C1C2C3C4CCC3C4N12
Rotational constants A, B, C (GHz): 4.20027, 1.54145, 1.47398
Dipole moment mu (Debye): 1.4993
Isotropic polarizability alpha (Bohr^3): 81.12
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0941
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 963.7494
Zero-point vibrational energy (Hartree): 0.175682
Internal energy at 0 K (Hartree): -365.970022
Internal energy at 298.15 K (Hartree): -365.963843
Enthalpy at 298.15 K (Hartree): -365.962899
Free energy at 298.15 K (Hartree): -366.000105
Heat capacity at 298.15 K (cal/mol K): 27.276
Atomization energy at 0 K (kcal/mol): -1950.914185838
Atomization energy at 298.15 K (kcal/mol): -1964.8128826791
Atomization enthalpy at 298.15 K (kcal/mol): -1976.074786702
Atomization free energy at 298.15 K (kcal/mol): -1813.7990767751