Molecule SMILES: c1c2c([nH]n1)C=CCO2
Rotational constants A, B, C (GHz): 3.77664, 1.63077, 1.16157
Dipole moment mu (Debye): 3.1358
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.1972
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.1695
Electronic spatial extent r2 (Bohr^2): 986.0132
Zero-point vibrational energy (Hartree): 0.116563
Internal energy at 0 K (Hartree): -416.824491
Internal energy at 298.15 K (Hartree): -416.817916
Enthalpy at 298.15 K (Hartree): -416.816972
Free energy at 298.15 K (Hartree): -416.855398
Heat capacity at 298.15 K (cal/mol K): 25.965
Atomization energy at 0 K (kcal/mol): -1574.99738928
Atomization energy at 298.15 K (kcal/mol): -1584.203573819
Atomization enthalpy at 298.15 K (kcal/mol): -1592.500497817
Atomization free energy at 298.15 K (kcal/mol): -1471.262621472