Molecule SMILES: C1C(=NO)C=CC(=O)N1
Rotational constants A, B, C (GHz): 4.45041, 1.04638, 0.86615
Dipole moment mu (Debye): 3.482
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0708
HOMO-LUMO gap (Hartree): 0.1737
Electronic spatial extent r2 (Bohr^2): 1246.5611
Zero-point vibrational energy (Hartree): 0.114058
Internal energy at 0 K (Hartree): -453.948646
Internal energy at 298.15 K (Hartree): -453.940802
Enthalpy at 298.15 K (Hartree): -453.939858
Free energy at 298.15 K (Hartree): -453.981232
Heat capacity at 298.15 K (cal/mol K): 29.432
Atomization energy at 0 K (kcal/mol): -1516.229916412
Atomization energy at 298.15 K (kcal/mol): -1524.6391645211
Atomization enthalpy at 298.15 K (kcal/mol): -1532.936088519
Atomization free energy at 298.15 K (kcal/mol): -1413.292712543