Molecule SMILES: CC12CC3C4C(C3C1)N24
Rotational constants A, B, C (GHz): 2.97921, 1.88772, 1.87739
Dipole moment mu (Debye): 1.5267
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0928
HOMO-LUMO gap (Hartree): 0.3266
Electronic spatial extent r2 (Bohr^2): 885.1779
Zero-point vibrational energy (Hartree): 0.174158
Internal energy at 0 K (Hartree): -365.989648
Internal energy at 298.15 K (Hartree): -365.983155
Enthalpy at 298.15 K (Hartree): -365.98221
Free energy at 298.15 K (Hartree): -366.019912
Heat capacity at 298.15 K (cal/mol K): 28.504
Atomization energy at 0 K (kcal/mol): -1963.229677472
Atomization energy at 298.15 K (kcal/mol): -1976.9313364871
Atomization enthalpy at 298.15 K (kcal/mol): -1988.192613001
Atomization free energy at 298.15 K (kcal/mol): -1826.228147538