Molecule SMILES: CN1C2CC3NC3C12
Rotational constants A, B, C (GHz): 3.32245, 2.20498, 1.96878
Dipole moment mu (Debye): 2.3692
Isotropic polarizability alpha (Bohr^3): 70.78
HOMO energy (Hartree): -0.2018
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 788.3565
Zero-point vibrational energy (Hartree): 0.155881
Internal energy at 0 K (Hartree): -343.922776
Internal energy at 298.15 K (Hartree): -343.9159
Enthalpy at 298.15 K (Hartree): -343.914955
Free energy at 298.15 K (Hartree): -343.953555
Heat capacity at 298.15 K (cal/mol K): 27.276
Atomization energy at 0 K (kcal/mol): -1676.510775228
Atomization energy at 298.15 K (kcal/mol): -1688.1937377901
Atomization enthalpy at 298.15 K (kcal/mol): -1698.269649803
Atomization free energy at 298.15 K (kcal/mol): -1555.336904801