Molecule SMILES: CCC1(O)C2OC(=O)C12
Rotational constants A, B, C (GHz): 2.93716, 1.25752, 1.09568
Dipole moment mu (Debye): 4.1761
Isotropic polarizability alpha (Bohr^3): 68.53
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1148.9787
Zero-point vibrational energy (Hartree): 0.133772
Internal energy at 0 K (Hartree): -458.95538
Internal energy at 298.15 K (Hartree): -458.946711
Enthalpy at 298.15 K (Hartree): -458.945767
Free energy at 298.15 K (Hartree): -458.988824
Heat capacity at 298.15 K (cal/mol K): 32.36
Atomization energy at 0 K (kcal/mol): -1680.9880519431
Atomization energy at 298.15 K (kcal/mol): -1690.657338124
Atomization enthalpy at 298.15 K (kcal/mol): -1700.140254132
Atomization free energy at 298.15 K (kcal/mol): -1565.5784791901