Molecule SMILES: CCOCc1ncno1
Rotational constants A, B, C (GHz): 5.50998, 0.76337, 0.70845
Dipole moment mu (Debye): 2.6126
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1595.0837
Zero-point vibrational energy (Hartree): 0.135465
Internal energy at 0 K (Hartree): -455.135341
Internal energy at 298.15 K (Hartree): -455.126551
Enthalpy at 298.15 K (Hartree): -455.125607
Free energy at 298.15 K (Hartree): -455.17079
Heat capacity at 298.15 K (cal/mol K): 29.98
Atomization energy at 0 K (kcal/mol): -1633.040089253
Atomization energy at 298.15 K (kcal/mol): -1642.6328193361
Atomization enthalpy at 298.15 K (kcal/mol): -1652.1157353441
Atomization free energy at 298.15 K (kcal/mol): -1518.5284818791