Molecule SMILES: c1[nH]c2c(n1)C=CCO2
Rotational constants A, B, C (GHz): 3.7393, 1.6749, 1.17772
Dipole moment mu (Debye): 2.8206
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.1827
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.1786
Electronic spatial extent r2 (Bohr^2): 977.0436
Zero-point vibrational energy (Hartree): 0.116293
Internal energy at 0 K (Hartree): -416.84469
Internal energy at 298.15 K (Hartree): -416.838092
Enthalpy at 298.15 K (Hartree): -416.837148
Free energy at 298.15 K (Hartree): -416.875587
Heat capacity at 298.15 K (cal/mol K): 26.16
Atomization energy at 0 K (kcal/mol): -1587.6724435711
Atomization energy at 298.15 K (kcal/mol): -1596.864195403
Atomization enthalpy at 298.15 K (kcal/mol): -1605.161119401
Atomization free energy at 298.15 K (kcal/mol): -1483.9314006731