Molecule SMILES: CCOCc1ccno1
Rotational constants A, B, C (GHz): 5.93028, 0.7333, 0.6607
Dipole moment mu (Debye): 3.3368
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1672.7904
Zero-point vibrational energy (Hartree): 0.146776
Internal energy at 0 K (Hartree): -439.073007
Internal energy at 298.15 K (Hartree): -439.063991
Enthalpy at 298.15 K (Hartree): -439.063046
Free energy at 298.15 K (Hartree): -439.108745
Heat capacity at 298.15 K (cal/mol K): 31.238
Atomization energy at 0 K (kcal/mol): -1742.5291145911
Atomization energy at 298.15 K (kcal/mol): -1752.869207893
Atomization enthalpy at 298.15 K (kcal/mol): -1762.944492397
Atomization free energy at 298.15 K (kcal/mol): -1621.8214833511