Molecule SMILES: CC12CC3C4C(C1)N4C23
Rotational constants A, B, C (GHz): 3.06209, 1.88696, 1.61364
Dipole moment mu (Debye): 1.7248
Isotropic polarizability alpha (Bohr^3): 80.15
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 923.4328
Zero-point vibrational energy (Hartree): 0.173777
Internal energy at 0 K (Hartree): -365.971495
Internal energy at 298.15 K (Hartree): -365.964726
Enthalpy at 298.15 K (Hartree): -365.963782
Free energy at 298.15 K (Hartree): -366.00206
Heat capacity at 298.15 K (cal/mol K): 29.01
Atomization energy at 0 K (kcal/mol): -1951.8385065951
Atomization energy at 298.15 K (kcal/mol): -1965.3669731261
Atomization enthalpy at 298.15 K (kcal/mol): -1976.628877149
Atomization free energy at 298.15 K (kcal/mol): -1815.02585687