Molecule SMILES: OCC1C2C1C1OCC21
Rotational constants A, B, C (GHz): 3.76334, 1.07687, 1.02432
Dipole moment mu (Debye): 2.6235
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 1226.2886
Zero-point vibrational energy (Hartree): 0.159996
Internal energy at 0 K (Hartree): -422.951207
Internal energy at 298.15 K (Hartree): -422.943379
Enthalpy at 298.15 K (Hartree): -422.942435
Free energy at 298.15 K (Hartree): -422.983699
Heat capacity at 298.15 K (cal/mol K): 30.585
Atomization energy at 0 K (kcal/mol): -1814.7026897351
Atomization energy at 298.15 K (kcal/mol): -1826.6774439821
Atomization enthalpy at 298.15 K (kcal/mol): -1837.346352
Atomization free energy at 298.15 K (kcal/mol): -1685.5807903141