Molecule SMILES: CC12CC3C4CC3N1C24
Rotational constants A, B, C (GHz): 3.678, 1.71146, 1.54635
Dipole moment mu (Debye): 1.5881
Isotropic polarizability alpha (Bohr^3): 81.27
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0997
HOMO-LUMO gap (Hartree): 0.3278
Electronic spatial extent r2 (Bohr^2): 943.6611
Zero-point vibrational energy (Hartree): 0.174429
Internal energy at 0 K (Hartree): -365.997535
Internal energy at 298.15 K (Hartree): -365.990928
Enthalpy at 298.15 K (Hartree): -365.989984
Free energy at 298.15 K (Hartree): -366.027997
Heat capacity at 298.15 K (cal/mol K): 28.47
Atomization energy at 0 K (kcal/mol): -1968.1788409551
Atomization energy at 298.15 K (kcal/mol): -1981.8089639441
Atomization enthalpy at 298.15 K (kcal/mol): -1993.070867967
Atomization free energy at 298.15 K (kcal/mol): -1831.3015578031