Molecule SMILES: OCC12CCC1COC2
Rotational constants A, B, C (GHz): 2.35207, 1.55672, 1.15996
Dipole moment mu (Debye): 1.9101
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1135.0616
Zero-point vibrational energy (Hartree): 0.183842
Internal energy at 0 K (Hartree): -424.212095
Internal energy at 298.15 K (Hartree): -424.203491
Enthalpy at 298.15 K (Hartree): -424.202547
Free energy at 298.15 K (Hartree): -424.24563
Heat capacity at 298.15 K (cal/mol K): 32.791
Atomization energy at 0 K (kcal/mol): -1978.069637813
Atomization energy at 298.15 K (kcal/mol): -1991.334550564
Atomization enthalpy at 298.15 K (kcal/mol): -2003.189450592
Atomization free energy at 298.15 K (kcal/mol): -1836.2312685071