Molecule SMILES: CC1OCC11CO1
Rotational constants A, B, C (GHz): 4.15408, 2.59131, 1.89992
Dipole moment mu (Debye): 1.7005
Isotropic polarizability alpha (Bohr^3): 56.96
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 700.0347
Zero-point vibrational energy (Hartree): 0.123995
Internal energy at 0 K (Hartree): -345.611057
Internal energy at 298.15 K (Hartree): -345.604272
Enthalpy at 298.15 K (Hartree): -345.603328
Free energy at 298.15 K (Hartree): -345.641782
Heat capacity at 298.15 K (cal/mol K): 24.784
Atomization energy at 0 K (kcal/mol): -1409.2942251951
Atomization energy at 298.15 K (kcal/mol): -1418.368005335
Atomization enthalpy at 298.15 K (kcal/mol): -1426.666184351
Atomization free energy at 298.15 K (kcal/mol): -1310.688715953