Molecule SMILES: CC12C3C4C5C1C(C23)N45
Rotational constants A, B, C (GHz): 3.66493, 1.78336, 1.76132
Dipole moment mu (Debye): 2.126
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 867.5558
Zero-point vibrational energy (Hartree): 0.150127
Internal energy at 0 K (Hartree): -364.744627
Internal energy at 298.15 K (Hartree): -364.738411
Enthalpy at 298.15 K (Hartree): -364.737467
Free energy at 298.15 K (Hartree): -364.774791
Heat capacity at 298.15 K (cal/mol K): 26.71
Atomization energy at 0 K (kcal/mol): -1809.819414697
Atomization energy at 298.15 K (kcal/mol): -1821.9177882171
Atomization enthalpy at 298.15 K (kcal/mol): -1831.99370023
Atomization free energy at 298.15 K (kcal/mol): -1686.1260956351