Molecule SMILES: CC1C2OCC1(O)C2O
Rotational constants A, B, C (GHz): 2.13749, 1.64896, 1.5329
Dipole moment mu (Debye): 2.19
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0536
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 1013.4537
Zero-point vibrational energy (Hartree): 0.158895
Internal energy at 0 K (Hartree): -460.132708
Internal energy at 298.15 K (Hartree): -460.124182
Enthalpy at 298.15 K (Hartree): -460.123238
Free energy at 298.15 K (Hartree): -460.165134
Heat capacity at 298.15 K (cal/mol K): 33.496
Atomization energy at 0 K (kcal/mol): -1791.9203479811
Atomization energy at 298.15 K (kcal/mol): -1803.4564734371
Atomization enthalpy at 298.15 K (kcal/mol): -1814.1253814551
Atomization free energy at 298.15 K (kcal/mol): -1662.5010092941