Molecule SMILES: CC1C2C3C4C(C=C13)N24
Rotational constants A, B, C (GHz): 3.92259, 1.70123, 1.51401
Dipole moment mu (Debye): 0.9047
Isotropic polarizability alpha (Bohr^3): 81.12
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.1768
Electronic spatial extent r2 (Bohr^2): 917.6356
Zero-point vibrational energy (Hartree): 0.148899
Internal energy at 0 K (Hartree): -364.695296
Internal energy at 298.15 K (Hartree): -364.688707
Enthalpy at 298.15 K (Hartree): -364.687763
Free energy at 298.15 K (Hartree): -364.725739
Heat capacity at 298.15 K (cal/mol K): 27.976
Atomization energy at 0 K (kcal/mol): -1778.863768218
Atomization energy at 298.15 K (kcal/mol): -1790.7280808811
Atomization enthalpy at 298.15 K (kcal/mol): -1800.803992894
Atomization free energy at 298.15 K (kcal/mol): -1655.345524167