Molecule SMILES: c1c2c(on1)C=CCO2
Rotational constants A, B, C (GHz): 3.78499, 1.64664, 1.16892
Dipole moment mu (Debye): 3.5723
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.163
Electronic spatial extent r2 (Bohr^2): 967.5728
Zero-point vibrational energy (Hartree): 0.103348
Internal energy at 0 K (Hartree): -436.673937
Internal energy at 298.15 K (Hartree): -436.667564
Enthalpy at 298.15 K (Hartree): -436.66662
Free energy at 298.15 K (Hartree): -436.704776
Heat capacity at 298.15 K (cal/mol K): 24.862
Atomization energy at 0 K (kcal/mol): -1492.7943377891
Atomization energy at 298.15 K (kcal/mol): -1501.238726402
Atomization enthalpy at 298.15 K (kcal/mol): -1508.942654395
Atomization free energy at 298.15 K (kcal/mol): -1395.754463502