Molecule SMILES: C1C2CC34CCC3(N4)C12
Rotational constants A, B, C (GHz): 3.00531, 1.74397, 1.57895
Dipole moment mu (Debye): 1.9654
Isotropic polarizability alpha (Bohr^3): 80.86
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 949.5528
Zero-point vibrational energy (Hartree): 0.17431
Internal energy at 0 K (Hartree): -365.957944
Internal energy at 298.15 K (Hartree): -365.951085
Enthalpy at 298.15 K (Hartree): -365.950141
Free energy at 298.15 K (Hartree): -365.988682
Heat capacity at 298.15 K (cal/mol K): 29.391
Atomization energy at 0 K (kcal/mol): -1943.3351321361
Atomization energy at 298.15 K (kcal/mol): -1956.8071228571
Atomization enthalpy at 298.15 K (kcal/mol): -1968.06902688
Atomization free energy at 298.15 K (kcal/mol): -1806.6310414681