Molecule SMILES: CCC1C2OC(=O)C12O
Rotational constants A, B, C (GHz): 2.59387, 1.27096, 1.07385
Dipole moment mu (Debye): 3.2431
Isotropic polarizability alpha (Bohr^3): 68.85
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1187.8316
Zero-point vibrational energy (Hartree): 0.134137
Internal energy at 0 K (Hartree): -458.954183
Internal energy at 298.15 K (Hartree): -458.945448
Enthalpy at 298.15 K (Hartree): -458.944504
Free energy at 298.15 K (Hartree): -458.987905
Heat capacity at 298.15 K (cal/mol K): 32.193
Atomization energy at 0 K (kcal/mol): -1680.2369236701
Atomization energy at 298.15 K (kcal/mol): -1689.864794257
Atomization enthalpy at 298.15 K (kcal/mol): -1699.347710265
Atomization free energy at 298.15 K (kcal/mol): -1565.001798419