Molecule SMILES: c1c(c[nH]c1CO)CO
Rotational constants A, B, C (GHz): 5.30724, 0.78353, 0.72276
Dipole moment mu (Debye): 1.684
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.2049
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1546.3384
Zero-point vibrational energy (Hartree): 0.148544
Internal energy at 0 K (Hartree): -439.109895
Internal energy at 298.15 K (Hartree): -439.100759
Enthalpy at 298.15 K (Hartree): -439.099815
Free energy at 298.15 K (Hartree): -439.144655
Heat capacity at 298.15 K (cal/mol K): 33.284
Atomization energy at 0 K (kcal/mol): -1765.6766665831
Atomization energy at 298.15 K (kcal/mol): -1775.9414588051
Atomization enthalpy at 298.15 K (kcal/mol): -1786.017370818
Atomization free energy at 298.15 K (kcal/mol): -1644.355331541