Molecule SMILES: CCCOc1c[nH]nc1
Rotational constants A, B, C (GHz): 6.27779, 0.70477, 0.64122
Dipole moment mu (Debye): 1.3588
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2071
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1737.5298
Zero-point vibrational energy (Hartree): 0.160381
Internal energy at 0 K (Hartree): -419.218289
Internal energy at 298.15 K (Hartree): -419.209281
Enthalpy at 298.15 K (Hartree): -419.208337
Free energy at 298.15 K (Hartree): -419.253083
Heat capacity at 298.15 K (cal/mol K): 32.474
Atomization energy at 0 K (kcal/mol): -1821.4239386341
Atomization energy at 298.15 K (kcal/mol): -1832.657604752
Atomization enthalpy at 298.15 K (kcal/mol): -1843.32651277
Atomization free energy at 298.15 K (kcal/mol): -1693.386374765