Molecule SMILES: OCC1C2CN1CCO2
Rotational constants A, B, C (GHz): 3.34481, 1.27048, 1.1432
Dipole moment mu (Debye): 2.1359
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 1135.497
Zero-point vibrational energy (Hartree): 0.173708
Internal energy at 0 K (Hartree): -440.234419
Internal energy at 298.15 K (Hartree): -440.226669
Enthalpy at 298.15 K (Hartree): -440.225725
Free energy at 298.15 K (Hartree): -440.26668
Heat capacity at 298.15 K (cal/mol K): 30.747
Atomization energy at 0 K (kcal/mol): -1843.473977385
Atomization energy at 298.15 K (kcal/mol): -1856.385602569
Atomization enthalpy at 298.15 K (kcal/mol): -1867.647506592
Atomization free energy at 298.15 K (kcal/mol): -1707.21353558