Molecule SMILES: Cc1c(c(c[nH]1)O)CO
Rotational constants A, B, C (GHz): 2.27101, 1.55748, 0.96222
Dipole moment mu (Debye): 3.5528
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.1821
LUMO energy (Hartree): 0.0402
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1204.1706
Zero-point vibrational energy (Hartree): 0.14806
Internal energy at 0 K (Hartree): -439.119976
Internal energy at 298.15 K (Hartree): -439.110836
Enthalpy at 298.15 K (Hartree): -439.109892
Free energy at 298.15 K (Hartree): -439.153748
Heat capacity at 298.15 K (cal/mol K): 34.15
Atomization energy at 0 K (kcal/mol): -1772.0025848121
Atomization energy at 298.15 K (kcal/mol): -1782.264866998
Atomization enthalpy at 298.15 K (kcal/mol): -1792.3407790111
Atomization free energy at 298.15 K (kcal/mol): -1650.061270878