Molecule SMILES: C1C2C3C4C5C4C(C35)N12
Rotational constants A, B, C (GHz): 3.66169, 1.96129, 1.87974
Dipole moment mu (Debye): 1.6516
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.089
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 813.5503
Zero-point vibrational energy (Hartree): 0.151659
Internal energy at 0 K (Hartree): -364.730273
Internal energy at 298.15 K (Hartree): -364.724701
Enthalpy at 298.15 K (Hartree): -364.723757
Free energy at 298.15 K (Hartree): -364.759741
Heat capacity at 298.15 K (cal/mol K): 25.23
Atomization energy at 0 K (kcal/mol): -1800.8121505111
Atomization energy at 298.15 K (kcal/mol): -1813.3146398271
Atomization enthalpy at 298.15 K (kcal/mol): -1823.39055184
Atomization free energy at 298.15 K (kcal/mol): -1676.6820851851