Molecule SMILES: C1C(=CC(=O)CO1)C=O
Rotational constants A, B, C (GHz): 3.40041, 1.15296, 0.88076
Dipole moment mu (Debye): 0.7056
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.108
HOMO-LUMO gap (Hartree): 0.1418
Electronic spatial extent r2 (Bohr^2): 1226.0378
Zero-point vibrational energy (Hartree): 0.112103
Internal energy at 0 K (Hartree): -457.792116
Internal energy at 298.15 K (Hartree): -457.784235
Enthalpy at 298.15 K (Hartree): -457.78329
Free energy at 298.15 K (Hartree): -457.825054
Heat capacity at 298.15 K (cal/mol K): 28.502
Atomization energy at 0 K (kcal/mol): -1578.8810424811
Atomization energy at 298.15 K (kcal/mol): -1587.2677002661
Atomization enthalpy at 298.15 K (kcal/mol): -1595.5639967551
Atomization free energy at 298.15 K (kcal/mol): -1476.5249119461