Molecule SMILES: c1c2c(n[nH]1)C=CCO2
Rotational constants A, B, C (GHz): 3.73891, 1.64674, 1.16201
Dipole moment mu (Debye): 1.0591
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.1997
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.1847
Electronic spatial extent r2 (Bohr^2): 986.1475
Zero-point vibrational energy (Hartree): 0.116421
Internal energy at 0 K (Hartree): -416.827022
Internal energy at 298.15 K (Hartree): -416.8204
Enthalpy at 298.15 K (Hartree): -416.819456
Free energy at 298.15 K (Hartree): -416.857989
Heat capacity at 298.15 K (cal/mol K): 26.162
Atomization energy at 0 K (kcal/mol): -1576.585614559
Atomization energy at 298.15 K (kcal/mol): -1585.762306175
Atomization enthalpy at 298.15 K (kcal/mol): -1594.059230173
Atomization free energy at 298.15 K (kcal/mol): -1472.888497291