Molecule SMILES: OCCC1COC2CC12
Rotational constants A, B, C (GHz): 3.96161, 0.86342, 0.77729
Dipole moment mu (Debye): 1.2948
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1494.6572
Zero-point vibrational energy (Hartree): 0.183205
Internal energy at 0 K (Hartree): -424.204359
Internal energy at 298.15 K (Hartree): -424.195479
Enthalpy at 298.15 K (Hartree): -424.194535
Free energy at 298.15 K (Hartree): -424.238406
Heat capacity at 298.15 K (cal/mol K): 33.52
Atomization energy at 0 K (kcal/mol): -1973.2152281891
Atomization energy at 298.15 K (kcal/mol): -1986.306948456
Atomization enthalpy at 298.15 K (kcal/mol): -1998.161848484
Atomization free energy at 298.15 K (kcal/mol): -1831.698143491