Molecule SMILES: OC1C2OCC2C11CO1
Rotational constants A, B, C (GHz): 2.58384, 1.70167, 1.30707
Dipole moment mu (Debye): 2.3241
Isotropic polarizability alpha (Bohr^3): 67.22
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.2891
Electronic spatial extent r2 (Bohr^2): 991.6797
Zero-point vibrational energy (Hartree): 0.135943
Internal energy at 0 K (Hartree): -458.894146
Internal energy at 298.15 K (Hartree): -458.886648
Enthalpy at 298.15 K (Hartree): -458.885704
Free energy at 298.15 K (Hartree): -458.926197
Heat capacity at 298.15 K (cal/mol K): 29.129
Atomization energy at 0 K (kcal/mol): -1642.5631658371
Atomization energy at 298.15 K (kcal/mol): -1652.967265057
Atomization enthalpy at 298.15 K (kcal/mol): -1662.450181065
Atomization free energy at 298.15 K (kcal/mol): -1526.279473047