Molecule SMILES: CC(O)C1=NC(N)=NO1
Rotational constants A, B, C (GHz): 4.23029, 0.99651, 0.9383
Dipole moment mu (Debye): 1.1971
Isotropic polarizability alpha (Bohr^3): 67.2
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1276.0883
Zero-point vibrational energy (Hartree): 0.124242
Internal energy at 0 K (Hartree): -471.211011
Internal energy at 298.15 K (Hartree): -471.202208
Enthalpy at 298.15 K (Hartree): -471.201263
Free energy at 298.15 K (Hartree): -471.245127
Heat capacity at 298.15 K (cal/mol K): 32.088
Atomization energy at 0 K (kcal/mol): -1531.919523939
Atomization energy at 298.15 K (kcal/mol): -1540.614916152
Atomization enthalpy at 298.15 K (kcal/mol): -1549.504208646
Atomization free energy at 298.15 K (kcal/mol): -1422.9488210351