Molecule SMILES: CCC12NC1C1(C)NC21
Rotational constants A, B, C (GHz): 3.51777, 1.10949, 1.07643
Dipole moment mu (Debye): 2.9814
Isotropic polarizability alpha (Bohr^3): 83.46
HOMO energy (Hartree): -0.1937
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1269.7696
Zero-point vibrational energy (Hartree): 0.18143
Internal energy at 0 K (Hartree): -383.171984
Internal energy at 298.15 K (Hartree): -383.16297
Enthalpy at 298.15 K (Hartree): -383.162026
Free energy at 298.15 K (Hartree): -383.205428
Heat capacity at 298.15 K (cal/mol K): 35.023
Atomization energy at 0 K (kcal/mol): -1928.700367238
Atomization energy at 298.15 K (kcal/mol): -1941.708001299
Atomization enthalpy at 298.15 K (kcal/mol): -1953.562901327
Atomization free energy at 298.15 K (kcal/mol): -1786.700728119