Molecule SMILES: CC(=N)OC1=NON=N1
Rotational constants A, B, C (GHz): 5.10677, 1.05047, 0.87598
Dipole moment mu (Debye): 1.9986
Isotropic polarizability alpha (Bohr^3): 61.92
HOMO energy (Hartree): -0.2949
LUMO energy (Hartree): -0.0829
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1227.4087
Zero-point vibrational energy (Hartree): 0.087511
Internal energy at 0 K (Hartree): -486.006685
Internal energy at 298.15 K (Hartree): -485.998828
Enthalpy at 298.15 K (Hartree): -485.997884
Free energy at 298.15 K (Hartree): -486.040487
Heat capacity at 298.15 K (cal/mol K): 27.343
Atomization energy at 0 K (kcal/mol): -1255.441568575
Atomization energy at 298.15 K (kcal/mol): -1262.064298561
Atomization enthalpy at 298.15 K (kcal/mol): -1269.175230549
Atomization free energy at 298.15 K (kcal/mol): -1166.022163584