Molecule SMILES: N=C1OCC2CC(=O)N12
Rotational constants A, B, C (GHz): 2.59924, 1.87053, 1.19451
Dipole moment mu (Debye): 5.489
Isotropic polarizability alpha (Bohr^3): 67.81
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 986.2342
Zero-point vibrational energy (Hartree): 0.114622
Internal energy at 0 K (Hartree): -453.972752
Internal energy at 298.15 K (Hartree): -453.965698
Enthalpy at 298.15 K (Hartree): -453.964754
Free energy at 298.15 K (Hartree): -454.004652
Heat capacity at 298.15 K (cal/mol K): 26.626
Atomization energy at 0 K (kcal/mol): -1531.3566483661
Atomization energy at 298.15 K (kcal/mol): -1540.2616285851
Atomization enthalpy at 298.15 K (kcal/mol): -1548.558552583
Atomization free energy at 298.15 K (kcal/mol): -1427.9889733231