Molecule SMILES: C1C2C3CC4C3CC4N12
Rotational constants A, B, C (GHz): 2.74383, 2.17525, 1.73663
Dipole moment mu (Debye): 1.2963
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 879.8796
Zero-point vibrational energy (Hartree): 0.175436
Internal energy at 0 K (Hartree): -365.945077
Internal energy at 298.15 K (Hartree): -365.938967
Enthalpy at 298.15 K (Hartree): -365.938023
Free energy at 298.15 K (Hartree): -365.975021
Heat capacity at 298.15 K (cal/mol K): 27.412
Atomization energy at 0 K (kcal/mol): -1935.2609738331
Atomization energy at 298.15 K (kcal/mol): -1949.2029687951
Atomization enthalpy at 298.15 K (kcal/mol): -1960.464872818
Atomization free energy at 298.15 K (kcal/mol): -1798.0586410191