Molecule SMILES: C1C=CC23C4C5C(N24)C135
Rotational constants A, B, C (GHz): 3.74813, 1.97808, 1.59227
Dipole moment mu (Debye): 2.1912
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.2041
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 841.4589
Zero-point vibrational energy (Hartree): 0.126078
Internal energy at 0 K (Hartree): -363.473946
Internal energy at 298.15 K (Hartree): -363.468018
Enthalpy at 298.15 K (Hartree): -363.467074
Free energy at 298.15 K (Hartree): -363.503856
Heat capacity at 298.15 K (cal/mol K): 25.304
Atomization energy at 0 K (kcal/mol): -1640.3072709821
Atomization energy at 298.15 K (kcal/mol): -1650.8092616061
Atomization enthalpy at 298.15 K (kcal/mol): -1659.699181609
Atomization free energy at 298.15 K (kcal/mol): -1529.8255264061