Molecule SMILES: C1CC23CC(C4NC24)C13
Rotational constants A, B, C (GHz): 3.7358, 1.61554, 1.467
Dipole moment mu (Debye): 1.5472
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 961.6468
Zero-point vibrational energy (Hartree): 0.174786
Internal energy at 0 K (Hartree): -365.913073
Internal energy at 298.15 K (Hartree): -365.906755
Enthalpy at 298.15 K (Hartree): -365.90581
Free energy at 298.15 K (Hartree): -365.943188
Heat capacity at 298.15 K (cal/mol K): 28.381
Atomization energy at 0 K (kcal/mol): -1915.1781757971
Atomization energy at 298.15 K (kcal/mol): -1928.9896488871
Atomization enthalpy at 298.15 K (kcal/mol): -1940.250925401
Atomization free energy at 298.15 K (kcal/mol): -1778.0831470221