Molecule SMILES: CC(C=O)C1=CC=NO1
Rotational constants A, B, C (GHz): 3.37109, 1.06746, 0.97481
Dipole moment mu (Debye): 2.3077
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1232.7887
Zero-point vibrational energy (Hartree): 0.123235
Internal energy at 0 K (Hartree): -437.891638
Internal energy at 298.15 K (Hartree): -437.883131
Enthalpy at 298.15 K (Hartree): -437.882186
Free energy at 298.15 K (Hartree): -437.926176
Heat capacity at 298.15 K (cal/mol K): 29.825
Atomization energy at 0 K (kcal/mol): -1629.0610546841
Atomization energy at 298.15 K (kcal/mol): -1637.943444579
Atomization enthalpy at 298.15 K (kcal/mol): -1646.832737073
Atomization free energy at 298.15 K (kcal/mol): -1520.971374416