Molecule SMILES: C1CC23C4C5C(C2N45)N13
Rotational constants A, B, C (GHz): 4.10916, 1.88051, 1.67115
Dipole moment mu (Debye): 1.5383
Isotropic polarizability alpha (Bohr^3): 73.51
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 835.905
Zero-point vibrational energy (Hartree): 0.138679
Internal energy at 0 K (Hartree): -380.72636
Internal energy at 298.15 K (Hartree): -380.720645
Enthalpy at 298.15 K (Hartree): -380.719701
Free energy at 298.15 K (Hartree): -380.756022
Heat capacity at 298.15 K (cal/mol K): 25.035
Atomization energy at 0 K (kcal/mol): -1649.7525364501
Atomization energy at 298.15 K (kcal/mol): -1661.2761117261
Atomization enthalpy at 298.15 K (kcal/mol): -1670.759027734
Atomization free energy at 298.15 K (kcal/mol): -1532.121581837