Molecule SMILES: CC1=C(O)NC(=N)O1
Rotational constants A, B, C (GHz): 3.52008, 1.88481, 1.24207
Dipole moment mu (Debye): 3.0933
Isotropic polarizability alpha (Bohr^3): 62.47
HOMO energy (Hartree): -0.189
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 921.4255
Zero-point vibrational energy (Hartree): 0.106744
Internal energy at 0 K (Hartree): -415.882519
Internal energy at 298.15 K (Hartree): -415.874793
Enthalpy at 298.15 K (Hartree): -415.873848
Free energy at 298.15 K (Hartree): -415.914214
Heat capacity at 298.15 K (cal/mol K): 28.535
Atomization energy at 0 K (kcal/mol): -1378.5826797171
Atomization energy at 298.15 K (kcal/mol): -1386.176793635
Atomization enthalpy at 298.15 K (kcal/mol): -1393.880721628
Atomization free energy at 298.15 K (kcal/mol): -1284.2134837341