Molecule SMILES: CC1=CC2C3C4CC13N24
Rotational constants A, B, C (GHz): 3.35062, 1.82152, 1.39062
Dipole moment mu (Debye): 1.7269
Isotropic polarizability alpha (Bohr^3): 81.12
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 956.6439
Zero-point vibrational energy (Hartree): 0.148592
Internal energy at 0 K (Hartree): -364.692861
Internal energy at 298.15 K (Hartree): -364.686067
Enthalpy at 298.15 K (Hartree): -364.685123
Free energy at 298.15 K (Hartree): -364.723663
Heat capacity at 298.15 K (cal/mol K): 28.207
Atomization energy at 0 K (kcal/mol): -1777.3357838031
Atomization energy at 298.15 K (kcal/mol): -1789.0714571211
Atomization enthalpy at 298.15 K (kcal/mol): -1799.147369134
Atomization free energy at 298.15 K (kcal/mol): -1654.0428154831