Molecule SMILES: c1c(c(c[nH]1)O)CC=O
Rotational constants A, B, C (GHz): 2.94072, 1.12206, 0.87834
Dipole moment mu (Debye): 4.9728
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2012
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.1949
Electronic spatial extent r2 (Bohr^2): 1275.1601
Zero-point vibrational energy (Hartree): 0.1236
Internal energy at 0 K (Hartree): -437.922732
Internal energy at 298.15 K (Hartree): -437.913859
Enthalpy at 298.15 K (Hartree): -437.912915
Free energy at 298.15 K (Hartree): -437.957877
Heat capacity at 298.15 K (cal/mol K): 31.824
Atomization energy at 0 K (kcal/mol): -1648.57281953
Atomization energy at 298.15 K (kcal/mol): -1657.225541131
Atomization enthalpy at 298.15 K (kcal/mol): -1666.115461134
Atomization free energy at 298.15 K (kcal/mol): -1540.864037225