Molecule SMILES: OC1C(=O)C2OCC12O
Rotational constants A, B, C (GHz): 2.25976, 1.72006, 1.35228
Dipole moment mu (Debye): 2.616
Isotropic polarizability alpha (Bohr^3): 61.36
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 973.9134
Zero-point vibrational energy (Hartree): 0.109944
Internal energy at 0 K (Hartree): -494.855191
Internal energy at 298.15 K (Hartree): -494.846674
Enthalpy at 298.15 K (Hartree): -494.84573
Free energy at 298.15 K (Hartree): -494.888444
Heat capacity at 298.15 K (cal/mol K): 30.83
Atomization energy at 0 K (kcal/mol): -1481.7853198931
Atomization energy at 298.15 K (kcal/mol): -1489.772254445
Atomization enthalpy at 298.15 K (kcal/mol): -1498.069178443
Atomization free energy at 298.15 K (kcal/mol): -1379.370831021