Molecule SMILES: O=C1NC2CC(=O)CC12
Rotational constants A, B, C (GHz): 3.08275, 1.37066, 1.18361
Dipole moment mu (Debye): 4.2131
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1049.9915
Zero-point vibrational energy (Hartree): 0.125357
Internal energy at 0 K (Hartree): -437.941186
Internal energy at 298.15 K (Hartree): -437.933716
Enthalpy at 298.15 K (Hartree): -437.932772
Free energy at 298.15 K (Hartree): -437.973756
Heat capacity at 298.15 K (cal/mol K): 28.392
Atomization energy at 0 K (kcal/mol): -1660.1528706161
Atomization energy at 298.15 K (kcal/mol): -1669.685987344
Atomization enthalpy at 298.15 K (kcal/mol): -1678.575907347
Atomization free energy at 298.15 K (kcal/mol): -1550.828252636