Molecule SMILES: OC1CC2OCC(=O)C12
Rotational constants A, B, C (GHz): 2.40184, 1.87735, 1.23583
Dipole moment mu (Debye): 1.9128
Isotropic polarizability alpha (Bohr^3): 67.04
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 997.926
Zero-point vibrational energy (Hartree): 0.135855
Internal energy at 0 K (Hartree): -458.964421
Internal energy at 298.15 K (Hartree): -458.956614
Enthalpy at 298.15 K (Hartree): -458.95567
Free energy at 298.15 K (Hartree): -458.997063
Heat capacity at 298.15 K (cal/mol K): 29.761
Atomization energy at 0 K (kcal/mol): -1686.6613608121
Atomization energy at 298.15 K (kcal/mol): -1696.871559751
Atomization enthalpy at 298.15 K (kcal/mol): -1706.3544757591
Atomization free energy at 298.15 K (kcal/mol): -1570.7485258411