Molecule SMILES: c1cc([nH]c1)OCC=O
Rotational constants A, B, C (GHz): 4.11402, 0.9807, 0.84393
Dipole moment mu (Debye): 2.9778
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.1932
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.1597
Electronic spatial extent r2 (Bohr^2): 1318.1497
Zero-point vibrational energy (Hartree): 0.123889
Internal energy at 0 K (Hartree): -437.910798
Internal energy at 298.15 K (Hartree): -437.902464
Enthalpy at 298.15 K (Hartree): -437.901519
Free energy at 298.15 K (Hartree): -437.944891
Heat capacity at 298.15 K (cal/mol K): 30.282
Atomization energy at 0 K (kcal/mol): -1641.0841271241
Atomization energy at 298.15 K (kcal/mol): -1650.075076076
Atomization enthalpy at 298.15 K (kcal/mol): -1658.96436857
Atomization free energy at 298.15 K (kcal/mol): -1532.715205351