Molecule SMILES: OCC12CC1CCCC2
Rotational constants A, B, C (GHz): 2.93487, 1.21423, 1.0186
Dipole moment mu (Debye): 1.3203
Isotropic polarizability alpha (Bohr^3): 85.13
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3316
Electronic spatial extent r2 (Bohr^2): 1273.4349
Zero-point vibrational energy (Hartree): 0.207953
Internal energy at 0 K (Hartree): -388.293553
Internal energy at 298.15 K (Hartree): -388.284707
Enthalpy at 298.15 K (Hartree): -388.283763
Free energy at 298.15 K (Hartree): -388.326813
Heat capacity at 298.15 K (cal/mol K): 34.942
Atomization energy at 0 K (kcal/mol): -2165.518498784
Atomization energy at 298.15 K (kcal/mol): -2180.4092873541
Atomization enthalpy at 298.15 K (kcal/mol): -2193.450179392
Atomization free energy at 298.15 K (kcal/mol): -2010.3926264031