Molecule SMILES: C1C(=O)CNC1=O
Rotational constants A, B, C (GHz): 6.37633, 2.13522, 1.63204
Dipole moment mu (Debye): 2.3925
Isotropic polarizability alpha (Bohr^3): 50.9
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 694.6093
Zero-point vibrational energy (Hartree): 0.090607
Internal energy at 0 K (Hartree): -360.575745
Internal energy at 298.15 K (Hartree): -360.569559
Enthalpy at 298.15 K (Hartree): -360.568615
Free energy at 298.15 K (Hartree): -360.606346
Heat capacity at 298.15 K (cal/mol K): 22.122
Atomization energy at 0 K (kcal/mol): -1238.874075957
Atomization energy at 298.15 K (kcal/mol): -1245.657448247
Atomization enthalpy at 298.15 K (kcal/mol): -1252.176639248
Atomization free energy at 298.15 K (kcal/mol): -1159.939091338