Molecule SMILES: Cc1c(c(c[nH]1)O)C=O
Rotational constants A, B, C (GHz): 2.45185, 1.624, 0.98296
Dipole moment mu (Debye): 5.5174
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.1998
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.1641
Electronic spatial extent r2 (Bohr^2): 1142.8283
Zero-point vibrational energy (Hartree): 0.124735
Internal energy at 0 K (Hartree): -437.949904
Internal energy at 298.15 K (Hartree): -437.941483
Enthalpy at 298.15 K (Hartree): -437.940539
Free energy at 298.15 K (Hartree): -437.983421
Heat capacity at 298.15 K (cal/mol K): 30.991
Atomization energy at 0 K (kcal/mol): -1665.6234940781
Atomization energy at 298.15 K (kcal/mol): -1674.559849747
Atomization enthalpy at 298.15 K (kcal/mol): -1683.4497697501
Atomization free energy at 298.15 K (kcal/mol): -1556.893127121