Molecule SMILES: CC12CC3C4C3C1(C)N24
Rotational constants A, B, C (GHz): 2.51734, 2.09699, 1.48067
Dipole moment mu (Debye): 1.6334
Isotropic polarizability alpha (Bohr^3): 81.26
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 969.3641
Zero-point vibrational energy (Hartree): 0.171532
Internal energy at 0 K (Hartree): -365.972795
Internal energy at 298.15 K (Hartree): -365.965052
Enthalpy at 298.15 K (Hartree): -365.964108
Free energy at 298.15 K (Hartree): -366.004354
Heat capacity at 298.15 K (cal/mol K): 31.576
Atomization energy at 0 K (kcal/mol): -1952.6542682951
Atomization energy at 298.15 K (kcal/mol): -1965.5715410601
Atomization enthalpy at 298.15 K (kcal/mol): -1976.833445083
Atomization free energy at 298.15 K (kcal/mol): -1816.4653625161