Molecule SMILES: CC1=CC(=O)NC1
Rotational constants A, B, C (GHz): 6.45943, 2.03657, 1.57872
Dipole moment mu (Debye): 4.6322
Isotropic polarizability alpha (Bohr^3): 60.8
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 758.1085
Zero-point vibrational energy (Hartree): 0.114051
Internal energy at 0 K (Hartree): -324.634377
Internal energy at 298.15 K (Hartree): -324.627477
Enthalpy at 298.15 K (Hartree): -324.626532
Free energy at 298.15 K (Hartree): -324.665631
Heat capacity at 298.15 K (cal/mol K): 24.429
Atomization energy at 0 K (kcal/mol): -1411.999416494
Atomization energy at 298.15 K (kcal/mol): -1420.112480355
Atomization enthalpy at 298.15 K (kcal/mol): -1427.817035857
Atomization free energy at 298.15 K (kcal/mol): -1320.3592571521