Molecule SMILES: OC1C2C3C4C=CC13N24
Rotational constants A, B, C (GHz): 3.92299, 1.70479, 1.44676
Dipole moment mu (Debye): 1.156
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 895.481
Zero-point vibrational energy (Hartree): 0.125178
Internal energy at 0 K (Hartree): -400.610811
Internal energy at 298.15 K (Hartree): -400.604393
Enthalpy at 298.15 K (Hartree): -400.603449
Free energy at 298.15 K (Hartree): -400.641204
Heat capacity at 298.15 K (cal/mol K): 26.844
Atomization energy at 0 K (kcal/mol): -1589.5154375041
Atomization energy at 298.15 K (kcal/mol): -1599.7093212091
Atomization enthalpy at 298.15 K (kcal/mol): -1608.599241212
Atomization free energy at 298.15 K (kcal/mol): -1479.0807561031