Molecule SMILES: C1C2C3C4CC(CC34)N12
Rotational constants A, B, C (GHz): 2.82847, 2.01883, 1.83247
Dipole moment mu (Debye): 1.4199
Isotropic polarizability alpha (Bohr^3): 80.15
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.0886
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 875.3044
Zero-point vibrational energy (Hartree): 0.176271
Internal energy at 0 K (Hartree): -365.99505
Internal energy at 298.15 K (Hartree): -365.988973
Enthalpy at 298.15 K (Hartree): -365.988028
Free energy at 298.15 K (Hartree): -366.024935
Heat capacity at 298.15 K (cal/mol K): 27.329
Atomization energy at 0 K (kcal/mol): -1966.6194810901
Atomization energy at 298.15 K (kcal/mol): -1980.5821838491
Atomization enthalpy at 298.15 K (kcal/mol): -1991.843460363
Atomization free energy at 298.15 K (kcal/mol): -1829.3801252451