Molecule SMILES: CC1=CC(CO)NC1=O
Rotational constants A, B, C (GHz): 3.27053, 1.09529, 0.8728
Dipole moment mu (Debye): 4.4819
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1324.0008
Zero-point vibrational energy (Hartree): 0.147301
Internal energy at 0 K (Hartree): -439.137574
Internal energy at 298.15 K (Hartree): -439.128298
Enthalpy at 298.15 K (Hartree): -439.127353
Free energy at 298.15 K (Hartree): -439.171967
Heat capacity at 298.15 K (cal/mol K): 33.513
Atomization energy at 0 K (kcal/mol): -1783.045488194
Atomization energy at 298.15 K (kcal/mol): -1793.222429156
Atomization enthalpy at 298.15 K (kcal/mol): -1803.2977136601
Atomization free energy at 298.15 K (kcal/mol): -1661.4938573491