Molecule SMILES: CC1=CC2C3C4C(C13)N24
Rotational constants A, B, C (GHz): 3.88107, 1.64061, 1.46382
Dipole moment mu (Debye): 1.8946
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 943.0293
Zero-point vibrational energy (Hartree): 0.149809
Internal energy at 0 K (Hartree): -364.754907
Internal energy at 298.15 K (Hartree): -364.748326
Enthalpy at 298.15 K (Hartree): -364.747381
Free energy at 298.15 K (Hartree): -364.785557
Heat capacity at 298.15 K (cal/mol K): 27.5
Atomization energy at 0 K (kcal/mol): -1816.2702072171
Atomization energy at 298.15 K (kcal/mol): -1828.1395399521
Atomization enthalpy at 298.15 K (kcal/mol): -1838.214824456
Atomization free energy at 298.15 K (kcal/mol): -1692.8818575291