Molecule SMILES: CC1OCC(O)C11CO1
Rotational constants A, B, C (GHz): 2.08609, 1.79118, 1.18359
Dipole moment mu (Debye): 1.5942
Isotropic polarizability alpha (Bohr^3): 70.49
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1091.3269
Zero-point vibrational energy (Hartree): 0.158157
Internal energy at 0 K (Hartree): -460.137887
Internal energy at 298.15 K (Hartree): -460.12898
Enthalpy at 298.15 K (Hartree): -460.128035
Free energy at 298.15 K (Hartree): -460.17227
Heat capacity at 298.15 K (cal/mol K): 33.296
Atomization energy at 0 K (kcal/mol): -1795.1702170921
Atomization energy at 298.15 K (kcal/mol): -1806.4672616191
Atomization enthalpy at 298.15 K (kcal/mol): -1817.1355421281
Atomization free energy at 298.15 K (kcal/mol): -1666.9789135181