Molecule SMILES: CC(O)C1=C(O)N=NO1
Rotational constants A, B, C (GHz): 2.68503, 1.29463, 1.0599
Dipole moment mu (Debye): 1.8847
Isotropic polarizability alpha (Bohr^3): 64.6
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 1144.2572
Zero-point vibrational energy (Hartree): 0.110726
Internal energy at 0 K (Hartree): -491.054154
Internal energy at 298.15 K (Hartree): -491.045426
Enthalpy at 298.15 K (Hartree): -491.044482
Free energy at 298.15 K (Hartree): -491.088221
Heat capacity at 298.15 K (cal/mol K): 31.312
Atomization energy at 0 K (kcal/mol): -1445.7612832211
Atomization energy at 298.15 K (kcal/mol): -1453.615185865
Atomization enthalpy at 298.15 K (kcal/mol): -1461.9121098631
Atomization free energy at 298.15 K (kcal/mol): -1343.4973965091