Molecule SMILES: NC(=O)C1CN=C(N)O1
Rotational constants A, B, C (GHz): 3.36725, 1.22808, 0.9926
Dipole moment mu (Debye): 4.4984
Isotropic polarizability alpha (Bohr^3): 65.73
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1162.1314
Zero-point vibrational energy (Hartree): 0.125733
Internal energy at 0 K (Hartree): -471.262041
Internal energy at 298.15 K (Hartree): -471.253397
Enthalpy at 298.15 K (Hartree): -471.252452
Free energy at 298.15 K (Hartree): -471.296147
Heat capacity at 298.15 K (cal/mol K): 31.725
Atomization energy at 0 K (kcal/mol): -1563.941308209
Atomization energy at 298.15 K (kcal/mol): -1572.736474353
Atomization enthalpy at 298.15 K (kcal/mol): -1581.625766847
Atomization free energy at 298.15 K (kcal/mol): -1454.964330215