Molecule SMILES: CC(O)C1=CC(C)=NO1
Rotational constants A, B, C (GHz): 4.26787, 0.92807, 0.90569
Dipole moment mu (Debye): 2.2787
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 1375.9621
Zero-point vibrational energy (Hartree): 0.146314
Internal energy at 0 K (Hartree): -439.092099
Internal energy at 298.15 K (Hartree): -439.08284
Enthalpy at 298.15 K (Hartree): -439.081895
Free energy at 298.15 K (Hartree): -439.126645
Heat capacity at 298.15 K (cal/mol K): 33.454
Atomization energy at 0 K (kcal/mol): -1754.5095164191
Atomization energy at 298.15 K (kcal/mol): -1764.6971250341
Atomization enthalpy at 298.15 K (kcal/mol): -1774.772409538
Atomization free energy at 298.15 K (kcal/mol): -1633.053894451