Molecule SMILES: CC12OCCC1OC2=O
Rotational constants A, B, C (GHz): 2.3715, 1.75645, 1.47811
Dipole moment mu (Debye): 3.989
Isotropic polarizability alpha (Bohr^3): 67.37
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 971.3238
Zero-point vibrational energy (Hartree): 0.136491
Internal energy at 0 K (Hartree): -459.001753
Internal energy at 298.15 K (Hartree): -458.99402
Enthalpy at 298.15 K (Hartree): -458.993076
Free energy at 298.15 K (Hartree): -459.033903
Heat capacity at 298.15 K (cal/mol K): 29.389
Atomization energy at 0 K (kcal/mol): -1710.0875268001
Atomization energy at 298.15 K (kcal/mol): -1720.344161405
Atomization enthalpy at 298.15 K (kcal/mol): -1729.827077413
Atomization free energy at 298.15 K (kcal/mol): -1593.8659574011