Molecule SMILES: NC(=O)C1CNC(=O)O1
Rotational constants A, B, C (GHz): 3.22026, 1.29849, 1.05285
Dipole moment mu (Debye): 1.2212
Isotropic polarizability alpha (Bohr^3): 61.1
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1099.1774
Zero-point vibrational energy (Hartree): 0.114419
Internal energy at 0 K (Hartree): -491.168666
Internal energy at 298.15 K (Hartree): -491.160593
Enthalpy at 298.15 K (Hartree): -491.159648
Free energy at 298.15 K (Hartree): -491.201999
Heat capacity at 298.15 K (cal/mol K): 29.566
Atomization energy at 0 K (kcal/mol): -1517.618593829
Atomization energy at 298.15 K (kcal/mol): -1525.883514868
Atomization enthalpy at 298.15 K (kcal/mol): -1534.179811357
Atomization free energy at 298.15 K (kcal/mol): -1414.894115511