Molecule SMILES: OCC12CC3C1CC23
Rotational constants A, B, C (GHz): 3.83945, 1.84647, 1.56798
Dipole moment mu (Debye): 1.3611
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.336
Electronic spatial extent r2 (Bohr^2): 871.612
Zero-point vibrational energy (Hartree): 0.15435
Internal energy at 0 K (Hartree): -347.720998
Internal energy at 298.15 K (Hartree): -347.713917
Enthalpy at 298.15 K (Hartree): -347.712973
Free energy at 298.15 K (Hartree): -347.75226
Heat capacity at 298.15 K (cal/mol K): 27.693
Atomization energy at 0 K (kcal/mol): -1710.768374065
Atomization energy at 298.15 K (kcal/mol): -1722.323324791
Atomization enthalpy at 298.15 K (kcal/mol): -1732.399864313
Atomization free energy at 298.15 K (kcal/mol): -1590.257780651