Molecule SMILES: C1CC23C=CC4C(C24)N13
Rotational constants A, B, C (GHz): 3.48877, 1.96634, 1.58791
Dipole moment mu (Debye): 1.3806
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 875.9601
Zero-point vibrational energy (Hartree): 0.150151
Internal energy at 0 K (Hartree): -364.737196
Internal energy at 298.15 K (Hartree): -364.730988
Enthalpy at 298.15 K (Hartree): -364.730044
Free energy at 298.15 K (Hartree): -364.76722
Heat capacity at 298.15 K (cal/mol K): 27.164
Atomization energy at 0 K (kcal/mol): -1805.156395318
Atomization energy at 298.15 K (kcal/mol): -1817.2597889101
Atomization enthalpy at 298.15 K (kcal/mol): -1827.335700923
Atomization free energy at 298.15 K (kcal/mol): -1681.3752249961