Molecule SMILES: CC(=O)C1=CNC(=N)O1
Rotational constants A, B, C (GHz): 4.16951, 1.10699, 0.87955
Dipole moment mu (Debye): 5.072
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): -0.0524
HOMO-LUMO gap (Hartree): 0.1615
Electronic spatial extent r2 (Bohr^2): 1252.3474
Zero-point vibrational energy (Hartree): 0.112006
Internal energy at 0 K (Hartree): -453.991813
Internal energy at 298.15 K (Hartree): -453.983294
Enthalpy at 298.15 K (Hartree): -453.982349
Free energy at 298.15 K (Hartree): -454.025961
Heat capacity at 298.15 K (cal/mol K): 30.425
Atomization energy at 0 K (kcal/mol): -1543.317597415
Atomization energy at 298.15 K (kcal/mol): -1551.303276949
Atomization enthalpy at 298.15 K (kcal/mol): -1559.599573438
Atomization free energy at 298.15 K (kcal/mol): -1441.360562604