Molecule SMILES: CC(=O)Oc1ccon1
Rotational constants A, B, C (GHz): 5.07058, 1.03281, 0.86262
Dipole moment mu (Debye): 1.7526
Isotropic polarizability alpha (Bohr^3): 64.98
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1259.0911
Zero-point vibrational energy (Hartree): 0.09983
Internal energy at 0 K (Hartree): -473.845827
Internal energy at 298.15 K (Hartree): -473.837791
Enthalpy at 298.15 K (Hartree): -473.836847
Free energy at 298.15 K (Hartree): -473.880258
Heat capacity at 298.15 K (cal/mol K): 27.947
Atomization energy at 0 K (kcal/mol): -1463.981007036
Atomization energy at 298.15 K (kcal/mol): -1471.381220673
Atomization enthalpy at 298.15 K (kcal/mol): -1479.085148666
Atomization free energy at 298.15 K (kcal/mol): -1368.9391214051