Molecule SMILES: CC12C3C4C5C4N1C5C23
Rotational constants A, B, C (GHz): 3.61476, 1.84125, 1.82606
Dipole moment mu (Debye): 1.4131
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 853.5564
Zero-point vibrational energy (Hartree): 0.150034
Internal energy at 0 K (Hartree): -364.742834
Internal energy at 298.15 K (Hartree): -364.736639
Enthalpy at 298.15 K (Hartree): -364.735695
Free energy at 298.15 K (Hartree): -364.772974
Heat capacity at 298.15 K (cal/mol K): 26.673
Atomization energy at 0 K (kcal/mol): -1808.6942910601
Atomization energy at 298.15 K (kcal/mol): -1820.8058422691
Atomization enthalpy at 298.15 K (kcal/mol): -1830.881754282
Atomization free energy at 298.15 K (kcal/mol): -1684.9859117821