Molecule SMILES: OCC1(O)CC2CCC12
Rotational constants A, B, C (GHz): 3.00023, 1.20747, 1.11076
Dipole moment mu (Debye): 0.8751
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 1199.3059
Zero-point vibrational energy (Hartree): 0.182289
Internal energy at 0 K (Hartree): -424.190316
Internal energy at 298.15 K (Hartree): -424.181175
Enthalpy at 298.15 K (Hartree): -424.18023
Free energy at 298.15 K (Hartree): -424.224941
Heat capacity at 298.15 K (cal/mol K): 34.659
Atomization energy at 0 K (kcal/mol): -1964.4031193021
Atomization energy at 298.15 K (kcal/mol): -1977.33105972
Atomization enthalpy at 298.15 K (kcal/mol): -1989.185332239
Atomization free energy at 298.15 K (kcal/mol): -1823.248734806