Molecule SMILES: OCCC1OCC11CN1
Rotational constants A, B, C (GHz): 3.27301, 0.89984, 0.77359
Dipole moment mu (Debye): 1.1311
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 1496.4371
Zero-point vibrational energy (Hartree): 0.17023
Internal energy at 0 K (Hartree): -440.225415
Internal energy at 298.15 K (Hartree): -440.216035
Enthalpy at 298.15 K (Hartree): -440.215091
Free energy at 298.15 K (Hartree): -440.260412
Heat capacity at 298.15 K (cal/mol K): 33.961
Atomization energy at 0 K (kcal/mol): -1837.8238863491
Atomization energy at 298.15 K (kcal/mol): -1849.712671863
Atomization enthalpy at 298.15 K (kcal/mol): -1860.974575886
Atomization free energy at 298.15 K (kcal/mol): -1703.280309168