Molecule SMILES: CN1C2C1C(=O)NC2=O
Rotational constants A, B, C (GHz): 2.11751, 1.8484, 1.0639
Dipole moment mu (Debye): 2.758
Isotropic polarizability alpha (Bohr^3): 67.8
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1084.602
Zero-point vibrational energy (Hartree): 0.11344
Internal energy at 0 K (Hartree): -453.985096
Internal energy at 298.15 K (Hartree): -453.977564
Enthalpy at 298.15 K (Hartree): -453.97662
Free energy at 298.15 K (Hartree): -454.017147
Heat capacity at 298.15 K (cal/mol K): 28.508
Atomization energy at 0 K (kcal/mol): -1539.102619462
Atomization energy at 298.15 K (kcal/mol): -1547.707650379
Atomization enthalpy at 298.15 K (kcal/mol): -1556.0045743771
Atomization free energy at 298.15 K (kcal/mol): -1435.829698278