Molecule SMILES: CC12OCC1C2O
Rotational constants A, B, C (GHz): 3.76375, 2.88713, 2.26359
Dipole moment mu (Debye): 1.7993
Isotropic polarizability alpha (Bohr^3): 56.63
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 652.5971
Zero-point vibrational energy (Hartree): 0.124552
Internal energy at 0 K (Hartree): -345.60818
Internal energy at 298.15 K (Hartree): -345.601516
Enthalpy at 298.15 K (Hartree): -345.600572
Free energy at 298.15 K (Hartree): -345.638285
Heat capacity at 298.15 K (cal/mol K): 25.337
Atomization energy at 0 K (kcal/mol): -1407.488881802
Atomization energy at 298.15 K (kcal/mol): -1416.638590531
Atomization enthalpy at 298.15 K (kcal/mol): -1424.936769547
Atomization free energy at 298.15 K (kcal/mol): -1308.49431698