Molecule SMILES: CC12C3C4C5C3N1C5C24
Rotational constants A, B, C (GHz): 3.37308, 1.9831, 1.98021
Dipole moment mu (Debye): 1.6737
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2057
LUMO energy (Hartree): 0.0543
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 823.283
Zero-point vibrational energy (Hartree): 0.149566
Internal energy at 0 K (Hartree): -364.688247
Internal energy at 298.15 K (Hartree): -364.68219
Enthalpy at 298.15 K (Hartree): -364.681246
Free energy at 298.15 K (Hartree): -364.718217
Heat capacity at 298.15 K (cal/mol K): 26.189
Atomization energy at 0 K (kcal/mol): -1774.440457277
Atomization energy at 298.15 K (kcal/mol): -1786.6386047281
Atomization enthalpy at 298.15 K (kcal/mol): -1796.714516741
Atomization free energy at 298.15 K (kcal/mol): -1650.6254014691