Molecule SMILES: N=C1OCC(=O)C2CN12
Rotational constants A, B, C (GHz): 3.12041, 1.55408, 1.18805
Dipole moment mu (Debye): 2.03
Isotropic polarizability alpha (Bohr^3): 68.05
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1003.5188
Zero-point vibrational energy (Hartree): 0.113299
Internal energy at 0 K (Hartree): -453.933411
Internal energy at 298.15 K (Hartree): -453.926037
Enthalpy at 298.15 K (Hartree): -453.925093
Free energy at 298.15 K (Hartree): -453.965825
Heat capacity at 298.15 K (cal/mol K): 27.656
Atomization energy at 0 K (kcal/mol): -1506.669816797
Atomization energy at 298.15 K (kcal/mol): -1515.373994136
Atomization enthalpy at 298.15 K (kcal/mol): -1523.670918134
Atomization free energy at 298.15 K (kcal/mol): -1403.62468138