Molecule SMILES: C1C(=O)C(=O)CN1
Rotational constants A, B, C (GHz): 3.68913, 3.23624, 1.80482
Dipole moment mu (Debye): 3.3467
Isotropic polarizability alpha (Bohr^3): 50.7
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): -0.0939
HOMO-LUMO gap (Hartree): 0.126
Electronic spatial extent r2 (Bohr^2): 652.3785
Zero-point vibrational energy (Hartree): 0.090604
Internal energy at 0 K (Hartree): -360.526225
Internal energy at 298.15 K (Hartree): -360.520067
Enthalpy at 298.15 K (Hartree): -360.519123
Free energy at 298.15 K (Hartree): -360.556546
Heat capacity at 298.15 K (cal/mol K): 21.993
Atomization energy at 0 K (kcal/mol): -1207.799830277
Atomization energy at 298.15 K (kcal/mol): -1214.600772819
Atomization enthalpy at 298.15 K (kcal/mol): -1221.11996382
Atomization free energy at 298.15 K (kcal/mol): -1128.6891431381