Molecule SMILES: CC1(O)C2OC2CC1O
Rotational constants A, B, C (GHz): 2.17799, 1.74509, 1.32505
Dipole moment mu (Debye): 2.6067
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1036.1604
Zero-point vibrational energy (Hartree): 0.157808
Internal energy at 0 K (Hartree): -460.147271
Internal energy at 298.15 K (Hartree): -460.138422
Enthalpy at 298.15 K (Hartree): -460.137478
Free energy at 298.15 K (Hartree): -460.180413
Heat capacity at 298.15 K (cal/mol K): 34.371
Atomization energy at 0 K (kcal/mol): -1801.0587615481
Atomization energy at 298.15 K (kcal/mol): -1812.392201597
Atomization enthalpy at 298.15 K (kcal/mol): -1823.061109615
Atomization free energy at 298.15 K (kcal/mol): -1672.088719305