Molecule SMILES: C1CC1N1C2C3NC3C12
Rotational constants A, B, C (GHz): 3.92447, 1.19362, 1.14405
Dipole moment mu (Debye): 2.2715
Isotropic polarizability alpha (Bohr^3): 80.37
HOMO energy (Hartree): -0.2009
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1151.0559
Zero-point vibrational energy (Hartree): 0.159459
Internal energy at 0 K (Hartree): -381.931793
Internal energy at 298.15 K (Hartree): -381.924209
Enthalpy at 298.15 K (Hartree): -381.923265
Free energy at 298.15 K (Hartree): -381.964416
Heat capacity at 298.15 K (cal/mol K): 30.463
Atomization energy at 0 K (kcal/mol): -1778.3209729331
Atomization energy at 298.15 K (kcal/mol): -1790.4488393761
Atomization enthalpy at 298.15 K (kcal/mol): -1801.117747394
Atomization free energy at 298.15 K (kcal/mol): -1649.1771106971