Molecule SMILES: OCC1C2C3C1CC23O
Rotational constants A, B, C (GHz): 4.56612, 1.05, 0.96588
Dipole moment mu (Debye): 1.599
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1239.0999
Zero-point vibrational energy (Hartree): 0.158976
Internal energy at 0 K (Hartree): -422.959903
Internal energy at 298.15 K (Hartree): -422.951637
Enthalpy at 298.15 K (Hartree): -422.950693
Free energy at 298.15 K (Hartree): -422.992506
Heat capacity at 298.15 K (cal/mol K): 32.446
Atomization energy at 0 K (kcal/mol): -1820.1595079991
Atomization energy at 298.15 K (kcal/mol): -1831.859413304
Atomization enthalpy at 298.15 K (kcal/mol): -1842.528321322
Atomization free energy at 298.15 K (kcal/mol): -1691.107262077