Molecule SMILES: OCC1(O)C2CCC12
Rotational constants A, B, C (GHz): 3.44593, 1.70467, 1.44283
Dipole moment mu (Debye): 2.0092
Isotropic polarizability alpha (Bohr^3): 67.21
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.295
Electronic spatial extent r2 (Bohr^2): 926.1892
Zero-point vibrational energy (Hartree): 0.153921
Internal energy at 0 K (Hartree): -384.896781
Internal energy at 298.15 K (Hartree): -384.889051
Enthalpy at 298.15 K (Hartree): -384.888107
Free energy at 298.15 K (Hartree): -384.928491
Heat capacity at 298.15 K (cal/mol K): 30.258
Atomization energy at 0 K (kcal/mol): -1684.397935849
Atomization energy at 298.15 K (kcal/mol): -1695.545005725
Atomization enthalpy at 298.15 K (kcal/mol): -1705.621545247
Atomization free energy at 298.15 K (kcal/mol): -1563.9124427951