Molecule SMILES: CCC1(O)C2OCC12O
Rotational constants A, B, C (GHz): 2.43198, 1.48654, 1.12535
Dipole moment mu (Debye): 1.9459
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0492
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1142.4754
Zero-point vibrational energy (Hartree): 0.156774
Internal energy at 0 K (Hartree): -460.10646
Internal energy at 298.15 K (Hartree): -460.097211
Enthalpy at 298.15 K (Hartree): -460.096267
Free energy at 298.15 K (Hartree): -460.140056
Heat capacity at 298.15 K (cal/mol K): 35.219
Atomization energy at 0 K (kcal/mol): -1775.4494917491
Atomization energy at 298.15 K (kcal/mol): -1786.5319281981
Atomization enthalpy at 298.15 K (kcal/mol): -1797.2008362161
Atomization free energy at 298.15 K (kcal/mol): -1646.764338592