Molecule SMILES: CC1=CC(OC1)C(N)=O
Rotational constants A, B, C (GHz): 3.28541, 1.10718, 0.94101
Dipole moment mu (Debye): 3.4177
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1282.6347
Zero-point vibrational energy (Hartree): 0.14716
Internal energy at 0 K (Hartree): -439.13193
Internal energy at 298.15 K (Hartree): -439.122824
Enthalpy at 298.15 K (Hartree): -439.12188
Free energy at 298.15 K (Hartree): -439.166304
Heat capacity at 298.15 K (cal/mol K): 33.187
Atomization energy at 0 K (kcal/mol): -1779.5038273981
Atomization energy at 298.15 K (kcal/mol): -1789.78744489
Atomization enthalpy at 298.15 K (kcal/mol): -1799.863356903
Atomization free energy at 298.15 K (kcal/mol): -1657.9402738821