Molecule SMILES: c1[nH]c2c(n1)CCO2
Rotational constants A, B, C (GHz): 4.84445, 2.13446, 1.51087
Dipole moment mu (Debye): 2.4206
Isotropic polarizability alpha (Bohr^3): 62.71
HOMO energy (Hartree): -0.1858
LUMO energy (Hartree): 0.0418
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 783.7113
Zero-point vibrational energy (Hartree): 0.110725
Internal energy at 0 K (Hartree): -378.740942
Internal energy at 298.15 K (Hartree): -378.734721
Enthalpy at 298.15 K (Hartree): -378.733776
Free energy at 298.15 K (Hartree): -378.77168
Heat capacity at 298.15 K (cal/mol K): 23.345
Atomization energy at 0 K (kcal/mol): -1426.4176907871
Atomization energy at 298.15 K (kcal/mol): -1434.956833259
Atomization enthalpy at 298.15 K (kcal/mol): -1442.660761252
Atomization free energy at 298.15 K (kcal/mol): -1331.703992363