Molecule SMILES: OC12C3NC1C(=O)NC23
Rotational constants A, B, C (GHz): 3.09895, 1.53285, 1.48515
Dipole moment mu (Debye): 3.5897
Isotropic polarizability alpha (Bohr^3): 64.88
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 922.6576
Zero-point vibrational energy (Hartree): 0.114604
Internal energy at 0 K (Hartree): -453.919797
Internal energy at 298.15 K (Hartree): -453.912896
Enthalpy at 298.15 K (Hartree): -453.911952
Free energy at 298.15 K (Hartree): -453.95082
Heat capacity at 298.15 K (cal/mol K): 27.794
Atomization energy at 0 K (kcal/mol): -1498.1269092711
Atomization energy at 298.15 K (kcal/mol): -1507.1278983671
Atomization enthalpy at 298.15 K (kcal/mol): -1515.424822365
Atomization free energy at 298.15 K (kcal/mol): -1394.2089088351