Molecule SMILES: O=C1CCOCC2CC12
Rotational constants A, B, C (GHz): 2.27123, 1.75286, 1.19427
Dipole moment mu (Debye): 2.2917
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1070.6424
Zero-point vibrational energy (Hartree): 0.161285
Internal energy at 0 K (Hartree): -423.036274
Internal energy at 298.15 K (Hartree): -423.028559
Enthalpy at 298.15 K (Hartree): -423.027615
Free energy at 298.15 K (Hartree): -423.068551
Heat capacity at 298.15 K (cal/mol K): 30.316
Atomization energy at 0 K (kcal/mol): -1868.082997838
Atomization energy at 298.15 K (kcal/mol): -1880.128660602
Atomization enthalpy at 298.15 K (kcal/mol): -1890.7975686201
Atomization free energy at 298.15 K (kcal/mol): -1738.826183982