Molecule SMILES: C1CC12CNCC(=O)N2
Rotational constants A, B, C (GHz): 2.81566, 1.42474, 1.06172
Dipole moment mu (Debye): 3.9222
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1152.6838
Zero-point vibrational energy (Hartree): 0.161666
Internal energy at 0 K (Hartree): -419.223691
Internal energy at 298.15 K (Hartree): -419.215692
Enthalpy at 298.15 K (Hartree): -419.214747
Free energy at 298.15 K (Hartree): -419.256279
Heat capacity at 298.15 K (cal/mol K): 31.527
Atomization energy at 0 K (kcal/mol): -1824.813742252
Atomization energy at 298.15 K (kcal/mol): -1836.680564951
Atomization enthalpy at 298.15 K (kcal/mol): -1847.34884546
Atomization free energy at 298.15 K (kcal/mol): -1695.391893529