Molecule SMILES: CNC12CC1NCC2=O
Rotational constants A, B, C (GHz): 2.66236, 1.55457, 1.13017
Dipole moment mu (Debye): 1.628
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.1984
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.1836
Electronic spatial extent r2 (Bohr^2): 1114.3713
Zero-point vibrational energy (Hartree): 0.160588
Internal energy at 0 K (Hartree): -419.194206
Internal energy at 298.15 K (Hartree): -419.185657
Enthalpy at 298.15 K (Hartree): -419.184713
Free energy at 298.15 K (Hartree): -419.227282
Heat capacity at 298.15 K (cal/mol K): 32.549
Atomization energy at 0 K (kcal/mol): -1806.311639387
Atomization energy at 298.15 K (kcal/mol): -1817.833332136
Atomization enthalpy at 298.15 K (kcal/mol): -1828.502240154
Atomization free energy at 298.15 K (kcal/mol): -1677.196015056