Molecule SMILES: CCOCc1cnc[nH]1
Rotational constants A, B, C (GHz): 5.65734, 0.73551, 0.65968
Dipole moment mu (Debye): 4.5916
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1692.4545
Zero-point vibrational energy (Hartree): 0.15991
Internal energy at 0 K (Hartree): -419.235272
Internal energy at 298.15 K (Hartree): -419.226053
Enthalpy at 298.15 K (Hartree): -419.225109
Free energy at 298.15 K (Hartree): -419.271316
Heat capacity at 298.15 K (cal/mol K): 32.302
Atomization energy at 0 K (kcal/mol): -1832.0809239811
Atomization energy at 298.15 K (kcal/mol): -1843.1821857
Atomization enthalpy at 298.15 K (kcal/mol): -1853.851093718
Atomization free energy at 298.15 K (kcal/mol): -1704.827746362