Molecule SMILES: CC12OC(N)=NC1C2O
Rotational constants A, B, C (GHz): 2.52651, 1.63617, 1.31881
Dipole moment mu (Debye): 2.234
Isotropic polarizability alpha (Bohr^3): 68.91
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1024.1799
Zero-point vibrational energy (Hartree): 0.136003
Internal energy at 0 K (Hartree): -455.147468
Internal energy at 298.15 K (Hartree): -455.139038
Enthalpy at 298.15 K (Hartree): -455.138094
Free energy at 298.15 K (Hartree): -455.1799
Heat capacity at 298.15 K (cal/mol K): 32.523
Atomization energy at 0 K (kcal/mol): -1640.649890896
Atomization energy at 298.15 K (kcal/mol): -1650.468524219
Atomization enthalpy at 298.15 K (kcal/mol): -1659.951440227
Atomization free energy at 298.15 K (kcal/mol): -1524.245088869