Molecule SMILES: CC12OCC1C(=O)C2O
Rotational constants A, B, C (GHz): 2.28589, 1.68787, 1.3513
Dipole moment mu (Debye): 3.3812
Isotropic polarizability alpha (Bohr^3): 68.16
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.1967
Electronic spatial extent r2 (Bohr^2): 1014.3848
Zero-point vibrational energy (Hartree): 0.134363
Internal energy at 0 K (Hartree): -458.943028
Internal energy at 298.15 K (Hartree): -458.934665
Enthalpy at 298.15 K (Hartree): -458.933721
Free energy at 298.15 K (Hartree): -458.975971
Heat capacity at 298.15 K (cal/mol K): 31.429
Atomization energy at 0 K (kcal/mol): -1673.2370607751
Atomization energy at 298.15 K (kcal/mol): -1683.09836471
Atomization enthalpy at 298.15 K (kcal/mol): -1692.581280718
Atomization free energy at 298.15 K (kcal/mol): -1557.513106013