Molecule SMILES: CCOCc1ccn[nH]1
Rotational constants A, B, C (GHz): 5.33389, 0.7714, 0.68681
Dipole moment mu (Debye): 3.6165
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1641.4896
Zero-point vibrational energy (Hartree): 0.160342
Internal energy at 0 K (Hartree): -419.222809
Internal energy at 298.15 K (Hartree): -419.213731
Enthalpy at 298.15 K (Hartree): -419.212787
Free energy at 298.15 K (Hartree): -419.258243
Heat capacity at 298.15 K (cal/mol K): 32.041
Atomization energy at 0 K (kcal/mol): -1824.2602793141
Atomization energy at 298.15 K (kcal/mol): -1835.4500198021
Atomization enthalpy at 298.15 K (kcal/mol): -1846.11892782
Atomization free energy at 298.15 K (kcal/mol): -1696.6243212051