Molecule SMILES: C1CNC(=O)NC1
Rotational constants A, B, C (GHz): 4.83703, 2.57553, 1.77679
Dipole moment mu (Debye): 4.2037
Isotropic polarizability alpha (Bohr^3): 57.5
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 698.4414
Zero-point vibrational energy (Hartree): 0.128893
Internal energy at 0 K (Hartree): -341.890999
Internal energy at 298.15 K (Hartree): -341.884586
Enthalpy at 298.15 K (Hartree): -341.883641
Free energy at 298.15 K (Hartree): -341.921343
Heat capacity at 298.15 K (cal/mol K): 23.871
Atomization energy at 0 K (kcal/mol): -1424.085239834
Atomization energy at 298.15 K (kcal/mol): -1433.391825813
Atomization enthalpy at 298.15 K (kcal/mol): -1441.68937732
Atomization free energy at 298.15 K (kcal/mol): -1324.880459497