Molecule SMILES: CC12C3C4C(C=CC14)N23
Rotational constants A, B, C (GHz): 3.01976, 2.01594, 1.68972
Dipole moment mu (Debye): 1.5256
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 876.258
Zero-point vibrational energy (Hartree): 0.149703
Internal energy at 0 K (Hartree): -364.755812
Internal energy at 298.15 K (Hartree): -364.749242
Enthalpy at 298.15 K (Hartree): -364.748298
Free energy at 298.15 K (Hartree): -364.786275
Heat capacity at 298.15 K (cal/mol K): 27.763
Atomization energy at 0 K (kcal/mol): -1816.8381028621
Atomization energy at 298.15 K (kcal/mol): -1828.7143381961
Atomization enthalpy at 298.15 K (kcal/mol): -1838.790250209
Atomization free energy at 298.15 K (kcal/mol): -1693.3324089911