Molecule SMILES: C1C(=O)CN1CC(=O)N
Rotational constants A, B, C (GHz): 4.89011, 0.79072, 0.76155
Dipole moment mu (Debye): 2.1558
Isotropic polarizability alpha (Bohr^3): 70.3
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1463.6828
Zero-point vibrational energy (Hartree): 0.134588
Internal energy at 0 K (Hartree): -455.16391
Internal energy at 298.15 K (Hartree): -455.15494
Enthalpy at 298.15 K (Hartree): -455.153996
Free energy at 298.15 K (Hartree): -455.198606
Heat capacity at 298.15 K (cal/mol K): 32.456
Atomization energy at 0 K (kcal/mol): -1650.967393874
Atomization energy at 298.15 K (kcal/mol): -1660.4471723371
Atomization enthalpy at 298.15 K (kcal/mol): -1669.930088345
Atomization free energy at 298.15 K (kcal/mol): -1535.983272223