Molecule SMILES: c1c[nH]c2c1C=CCO2
Rotational constants A, B, C (GHz): 3.707, 1.63453, 1.15591
Dipole moment mu (Debye): 1.1462
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.1716
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.1769
Electronic spatial extent r2 (Bohr^2): 1008.735
Zero-point vibrational energy (Hartree): 0.127634
Internal energy at 0 K (Hartree): -400.787483
Internal energy at 298.15 K (Hartree): -400.780637
Enthalpy at 298.15 K (Hartree): -400.779693
Free energy at 298.15 K (Hartree): -400.818508
Heat capacity at 298.15 K (cal/mol K): 27.576
Atomization energy at 0 K (kcal/mol): -1700.3787075521
Atomization energy at 298.15 K (kcal/mol): -1710.304017405
Atomization enthalpy at 298.15 K (kcal/mol): -1719.193937408
Atomization free energy at 298.15 K (kcal/mol): -1590.340611839