Molecule SMILES: NC(=O)C1CNC(=O)C1
Rotational constants A, B, C (GHz): 3.86984, 0.97256, 0.90259
Dipole moment mu (Debye): 4.8308
Isotropic polarizability alpha (Bohr^3): 69.45
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1291.3177
Zero-point vibrational energy (Hartree): 0.137539
Internal energy at 0 K (Hartree): -455.22834
Internal energy at 298.15 K (Hartree): -455.219494
Enthalpy at 298.15 K (Hartree): -455.21855
Free energy at 298.15 K (Hartree): -455.263297
Heat capacity at 298.15 K (cal/mol K): 31.833
Atomization energy at 0 K (kcal/mol): -1691.397798744
Atomization energy at 298.15 K (kcal/mol): -1700.955388323
Atomization enthalpy at 298.15 K (kcal/mol): -1710.438304331
Atomization free energy at 298.15 K (kcal/mol): -1576.5774569421