Molecule SMILES: C1CNC(=O)CN1
Rotational constants A, B, C (GHz): 4.74903, 2.56399, 1.7672
Dipole moment mu (Debye): 3.9574
Isotropic polarizability alpha (Bohr^3): 57.81
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 700.0563
Zero-point vibrational energy (Hartree): 0.128749
Internal energy at 0 K (Hartree): -341.867094
Internal energy at 298.15 K (Hartree): -341.860853
Enthalpy at 298.15 K (Hartree): -341.859909
Free energy at 298.15 K (Hartree): -341.897222
Heat capacity at 298.15 K (cal/mol K): 23.479
Atomization energy at 0 K (kcal/mol): -1409.084637189
Atomization energy at 298.15 K (kcal/mol): -1418.499154716
Atomization enthalpy at 298.15 K (kcal/mol): -1426.797333732
Atomization free energy at 298.15 K (kcal/mol): -1309.744314908