Molecule SMILES: OCC12CC1C1CCC21
Rotational constants A, B, C (GHz): 3.20631, 1.26414, 1.11314
Dipole moment mu (Debye): 1.4844
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1178.4428
Zero-point vibrational energy (Hartree): 0.183571
Internal energy at 0 K (Hartree): -387.031688
Internal energy at 298.15 K (Hartree): -387.023509
Enthalpy at 298.15 K (Hartree): -387.022565
Free energy at 298.15 K (Hartree): -387.064396
Heat capacity at 298.15 K (cal/mol K): 32.674
Atomization energy at 0 K (kcal/mol): -2001.538474413
Atomization energy at 298.15 K (kcal/mol): -2015.070705998
Atomization enthalpy at 298.15 K (kcal/mol): -2026.925606026
Atomization free energy at 298.15 K (kcal/mol): -1859.4371788361