Molecule SMILES: CN(C=O)C1CNC1=O
Rotational constants A, B, C (GHz): 2.69151, 1.214, 0.97649
Dipole moment mu (Debye): 5.6935
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1223.1209
Zero-point vibrational energy (Hartree): 0.135615
Internal energy at 0 K (Hartree): -455.180007
Internal energy at 298.15 K (Hartree): -455.170862
Enthalpy at 298.15 K (Hartree): -455.169918
Free energy at 298.15 K (Hartree): -455.214949
Heat capacity at 298.15 K (cal/mol K): 31.859
Atomization energy at 0 K (kcal/mol): -1661.068406247
Atomization energy at 298.15 K (kcal/mol): -1670.438370635
Atomization enthalpy at 298.15 K (kcal/mol): -1679.921286643
Atomization free energy at 298.15 K (kcal/mol): -1546.23865181