Molecule SMILES: CC12CCC3C4C1N4C23
Rotational constants A, B, C (GHz): 2.54975, 2.26445, 1.55447
Dipole moment mu (Debye): 1.9223
Isotropic polarizability alpha (Bohr^3): 79.78
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 925.0009
Zero-point vibrational energy (Hartree): 0.173829
Internal energy at 0 K (Hartree): -365.972756
Internal energy at 298.15 K (Hartree): -365.965838
Enthalpy at 298.15 K (Hartree): -365.964894
Free energy at 298.15 K (Hartree): -366.003577
Heat capacity at 298.15 K (cal/mol K): 29.099
Atomization energy at 0 K (kcal/mol): -1952.6297954441
Atomization energy at 298.15 K (kcal/mol): -1966.0647631341
Atomization enthalpy at 298.15 K (kcal/mol): -1977.326667157
Atomization free energy at 298.15 K (kcal/mol): -1815.9777880231