Molecule SMILES: C1C2C3C4C(C=C13)N24
Rotational constants A, B, C (GHz): 4.07275, 3.05851, 2.51786
Dipole moment mu (Debye): 0.7841
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.1776
Electronic spatial extent r2 (Bohr^2): 615.8262
Zero-point vibrational energy (Hartree): 0.1211
Internal energy at 0 K (Hartree): -325.403235
Internal energy at 298.15 K (Hartree): -325.398179
Enthalpy at 298.15 K (Hartree): -325.397235
Free energy at 298.15 K (Hartree): -325.43185
Heat capacity at 298.15 K (cal/mol K): 22.122
Atomization energy at 0 K (kcal/mol): -1499.783533031
Atomization energy at 298.15 K (kcal/mol): -1509.9435312501
Atomization enthalpy at 298.15 K (kcal/mol): -1518.241082757
Atomization free energy at 298.15 K (kcal/mol): -1397.6162827051