Molecule SMILES: N=C1OC2C(NC=O)C12
Rotational constants A, B, C (GHz): 3.81697, 1.03045, 0.96668
Dipole moment mu (Debye): 2.9128
Isotropic polarizability alpha (Bohr^3): 69.46
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1215.4901
Zero-point vibrational energy (Hartree): 0.112621
Internal energy at 0 K (Hartree): -453.929955
Internal energy at 298.15 K (Hartree): -453.922141
Enthalpy at 298.15 K (Hartree): -453.921197
Free energy at 298.15 K (Hartree): -453.96342
Heat capacity at 298.15 K (cal/mol K): 28.669
Atomization energy at 0 K (kcal/mol): -1504.501145693
Atomization energy at 298.15 K (kcal/mol): -1512.9292190721
Atomization enthalpy at 298.15 K (kcal/mol): -1521.22614307
Atomization free energy at 298.15 K (kcal/mol): -1402.115522235