Molecule SMILES: CN1CC(=O)NC(=O)C1
Rotational constants A, B, C (GHz): 1.954, 1.77668, 0.96088
Dipole moment mu (Debye): 3.0971
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1181.4484
Zero-point vibrational energy (Hartree): 0.137111
Internal energy at 0 K (Hartree): -455.209979
Internal energy at 298.15 K (Hartree): -455.201817
Enthalpy at 298.15 K (Hartree): -455.200873
Free energy at 298.15 K (Hartree): -455.242902
Heat capacity at 298.15 K (cal/mol K): 30.411
Atomization energy at 0 K (kcal/mol): -1679.876105995
Atomization energy at 298.15 K (kcal/mol): -1689.86291173
Atomization enthalpy at 298.15 K (kcal/mol): -1699.345827738
Atomization free energy at 298.15 K (kcal/mol): -1563.779410887