Molecule SMILES: c1cc([nH]c(=O)c1)CO
Rotational constants A, B, C (GHz): 3.607, 1.13006, 0.86514
Dipole moment mu (Debye): 4.8228
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.1766
Electronic spatial extent r2 (Bohr^2): 1263.8641
Zero-point vibrational energy (Hartree): 0.12575
Internal energy at 0 K (Hartree): -437.951428
Internal energy at 298.15 K (Hartree): -437.94325
Enthalpy at 298.15 K (Hartree): -437.942306
Free energy at 298.15 K (Hartree): -437.985092
Heat capacity at 298.15 K (cal/mol K): 30.039
Atomization energy at 0 K (kcal/mol): -1666.5798177941
Atomization energy at 298.15 K (kcal/mol): -1675.6686581501
Atomization enthalpy at 298.15 K (kcal/mol): -1684.558578153
Atomization free energy at 298.15 K (kcal/mol): -1557.9416946601