Molecule SMILES: CC(O)C1=CC=NO1
Rotational constants A, B, C (GHz): 4.5781, 1.41819, 1.38564
Dipole moment mu (Debye): 2.1876
Isotropic polarizability alpha (Bohr^3): 62.98
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 939.9755
Zero-point vibrational energy (Hartree): 0.118775
Internal energy at 0 K (Hartree): -399.793712
Internal energy at 298.15 K (Hartree): -399.786157
Enthalpy at 298.15 K (Hartree): -399.785212
Free energy at 298.15 K (Hartree): -399.82611
Heat capacity at 298.15 K (cal/mol K): 27.341
Atomization energy at 0 K (kcal/mol): -1471.4596592981
Atomization energy at 298.15 K (kcal/mol): -1480.050257508
Atomization enthalpy at 298.15 K (kcal/mol): -1488.347181506
Atomization free energy at 298.15 K (kcal/mol): -1371.1542281751