Molecule SMILES: C1OC2CCCCC2O1
Rotational constants A, B, C (GHz): 3.11068, 1.43838, 1.05302
Dipole moment mu (Debye): 1.5392
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 1162.0836
Zero-point vibrational energy (Hartree): 0.186111
Internal energy at 0 K (Hartree): -424.246678
Internal energy at 298.15 K (Hartree): -424.239036
Enthalpy at 298.15 K (Hartree): -424.238091
Free energy at 298.15 K (Hartree): -424.278986
Heat capacity at 298.15 K (cal/mol K): 30.296
Atomization energy at 0 K (kcal/mol): -1999.77078156
Atomization energy at 298.15 K (kcal/mol): -2013.639357969
Atomization enthalpy at 298.15 K (kcal/mol): -2025.493630488
Atomization free energy at 298.15 K (kcal/mol): -1857.162458711