Molecule SMILES: C1C(=NO)C(=CN1)C=O
Rotational constants A, B, C (GHz): 1.94001, 1.7817, 0.93432
Dipole moment mu (Debye): 4.9828
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2003
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.1596
Electronic spatial extent r2 (Bohr^2): 1165.6441
Zero-point vibrational energy (Hartree): 0.112354
Internal energy at 0 K (Hartree): -453.928444
Internal energy at 298.15 K (Hartree): -453.91977
Enthalpy at 298.15 K (Hartree): -453.918826
Free energy at 298.15 K (Hartree): -453.962407
Heat capacity at 298.15 K (cal/mol K): 30.656
Atomization energy at 0 K (kcal/mol): -1503.552979594
Atomization energy at 298.15 K (kcal/mol): -1511.4413952331
Atomization enthalpy at 298.15 K (kcal/mol): -1519.738319231
Atomization free energy at 298.15 K (kcal/mol): -1401.479855618