Molecule SMILES: NC(=O)C1OCC2NC12
Rotational constants A, B, C (GHz): 3.19222, 1.36644, 1.18775
Dipole moment mu (Debye): 3.5586
Isotropic polarizability alpha (Bohr^3): 68.09
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1065.5696
Zero-point vibrational energy (Hartree): 0.137638
Internal energy at 0 K (Hartree): -455.153315
Internal energy at 298.15 K (Hartree): -455.145323
Enthalpy at 298.15 K (Hartree): -455.144379
Free energy at 298.15 K (Hartree): -455.186365
Heat capacity at 298.15 K (cal/mol K): 30.261
Atomization energy at 0 K (kcal/mol): -1644.3189360191
Atomization energy at 298.15 K (kcal/mol): -1654.412418284
Atomization enthalpy at 298.15 K (kcal/mol): -1663.895334292
Atomization free energy at 298.15 K (kcal/mol): -1528.301934554