Molecule SMILES: CC12CC3CN4C(C14)C23
Rotational constants A, B, C (GHz): 2.99176, 1.98715, 1.58122
Dipole moment mu (Debye): 1.447
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 922.3801
Zero-point vibrational energy (Hartree): 0.173583
Internal energy at 0 K (Hartree): -365.96672
Internal energy at 298.15 K (Hartree): -365.959963
Enthalpy at 298.15 K (Hartree): -365.959019
Free energy at 298.15 K (Hartree): -365.997276
Heat capacity at 298.15 K (cal/mol K): 28.989
Atomization energy at 0 K (kcal/mol): -1948.8421511201
Atomization energy at 298.15 K (kcal/mol): -1962.3781477591
Atomization enthalpy at 298.15 K (kcal/mol): -1973.640051782
Atomization free energy at 298.15 K (kcal/mol): -1812.0238538141