Molecule SMILES: OC1CC2CC1CCO2
Rotational constants A, B, C (GHz): 2.3426, 1.75835, 1.57023
Dipole moment mu (Debye): 1.9208
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 987.5174
Zero-point vibrational energy (Hartree): 0.186404
Internal energy at 0 K (Hartree): -424.24205
Internal energy at 298.15 K (Hartree): -424.234592
Enthalpy at 298.15 K (Hartree): -424.233648
Free energy at 298.15 K (Hartree): -424.273439
Heat capacity at 298.15 K (cal/mol K): 31.152
Atomization energy at 0 K (kcal/mol): -1996.8666699081
Atomization energy at 298.15 K (kcal/mol): -2010.8507079731
Atomization enthalpy at 298.15 K (kcal/mol): -2022.705608001
Atomization free energy at 298.15 K (kcal/mol): -1853.681666288