Molecule SMILES: CCC1C2C3NC3C12
Rotational constants A, B, C (GHz): 4.43069, 1.4999, 1.35156
Dipole moment mu (Debye): 1.7418
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2037
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 994.6278
Zero-point vibrational energy (Hartree): 0.165826
Internal energy at 0 K (Hartree): -327.830471
Internal energy at 298.15 K (Hartree): -327.822966
Enthalpy at 298.15 K (Hartree): -327.822022
Free energy at 298.15 K (Hartree): -327.862887
Heat capacity at 298.15 K (cal/mol K): 29.339
Atomization energy at 0 K (kcal/mol): -1767.192728327
Atomization energy at 298.15 K (kcal/mol): -1779.3701679811
Atomization enthalpy at 298.15 K (kcal/mol): -1790.039703508
Atomization free energy at 298.15 K (kcal/mol): -1640.6687161661