Molecule SMILES: c1cc([nH]c1)COC=O
Rotational constants A, B, C (GHz): 3.93858, 0.89144, 0.86766
Dipole moment mu (Debye): 3.1351
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1354.5383
Zero-point vibrational energy (Hartree): 0.125216
Internal energy at 0 K (Hartree): -437.940387
Internal energy at 298.15 K (Hartree): -437.932094
Enthalpy at 298.15 K (Hartree): -437.93115
Free energy at 298.15 K (Hartree): -437.975161
Heat capacity at 298.15 K (cal/mol K): 29.397
Atomization energy at 0 K (kcal/mol): -1659.6514909251
Atomization energy at 298.15 K (kcal/mol): -1668.668167746
Atomization enthalpy at 298.15 K (kcal/mol): -1677.558087749
Atomization free energy at 298.15 K (kcal/mol): -1551.709902781