Molecule SMILES: CC(O)C1=NC=NO1
Rotational constants A, B, C (GHz): 4.66535, 1.4891, 1.39301
Dipole moment mu (Debye): 1.5388
Isotropic polarizability alpha (Bohr^3): 58.35
HOMO energy (Hartree): -0.292
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 907.7819
Zero-point vibrational energy (Hartree): 0.107231
Internal energy at 0 K (Hartree): -415.857687
Internal energy at 298.15 K (Hartree): -415.850252
Enthalpy at 298.15 K (Hartree): -415.849307
Free energy at 298.15 K (Hartree): -415.890301
Heat capacity at 298.15 K (cal/mol K): 26.218
Atomization energy at 0 K (kcal/mol): -1363.000376229
Atomization energy at 298.15 K (kcal/mol): -1370.7770952661
Atomization enthalpy at 298.15 K (kcal/mol): -1378.481023259
Atomization free energy at 298.15 K (kcal/mol): -1269.2078610171