Molecule SMILES: O=C1OCC2CC(C2)O1
Rotational constants A, B, C (GHz): 3.03468, 1.65266, 1.30935
Dipole moment mu (Debye): 5.6004
Isotropic polarizability alpha (Bohr^3): 68.33
HOMO energy (Hartree): -0.2714
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 978.6689
Zero-point vibrational energy (Hartree): 0.137782
Internal energy at 0 K (Hartree): -458.985023
Internal energy at 298.15 K (Hartree): -458.977872
Enthalpy at 298.15 K (Hartree): -458.976927
Free energy at 298.15 K (Hartree): -459.016995
Heat capacity at 298.15 K (cal/mol K): 27.746
Atomization energy at 0 K (kcal/mol): -1699.5893012301
Atomization energy at 298.15 K (kcal/mol): -1710.2111460731
Atomization enthalpy at 298.15 K (kcal/mol): -1719.693434572
Atomization free energy at 298.15 K (kcal/mol): -1583.2560352291