Molecule SMILES: c1conc1C(=O)CO
Rotational constants A, B, C (GHz): 4.58169, 1.00156, 0.82609
Dipole moment mu (Debye): 2.0372
Isotropic polarizability alpha (Bohr^3): 64.98
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): -0.0637
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 1286.3444
Zero-point vibrational energy (Hartree): 0.099965
Internal energy at 0 K (Hartree): -473.81738
Internal energy at 298.15 K (Hartree): -473.809219
Enthalpy at 298.15 K (Hartree): -473.808275
Free energy at 298.15 K (Hartree): -473.85109
Heat capacity at 298.15 K (cal/mol K): 28.509
Atomization energy at 0 K (kcal/mol): -1446.1302585131
Atomization energy at 298.15 K (kcal/mol): -1453.452033525
Atomization enthalpy at 298.15 K (kcal/mol): -1461.155961518
Atomization free energy at 298.15 K (kcal/mol): -1350.635938893