Molecule SMILES: CC(O)C1=CC(N)=NO1
Rotational constants A, B, C (GHz): 4.30348, 0.93832, 0.91284
Dipole moment mu (Debye): 2.357
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1331.3535
Zero-point vibrational energy (Hartree): 0.135777
Internal energy at 0 K (Hartree): -455.14155
Internal energy at 298.15 K (Hartree): -455.132608
Enthalpy at 298.15 K (Hartree): -455.131664
Free energy at 298.15 K (Hartree): -455.175531
Heat capacity at 298.15 K (cal/mol K): 33.122
Atomization energy at 0 K (kcal/mol): -1636.9362926341
Atomization energy at 298.15 K (kcal/mol): -1646.433641349
Atomization enthalpy at 298.15 K (kcal/mol): -1655.916557357
Atomization free energy at 298.15 K (kcal/mol): -1521.5035020481