Molecule SMILES: OC1C2CCC(=O)OC12
Rotational constants A, B, C (GHz): 2.81005, 1.50092, 1.26722
Dipole moment mu (Debye): 3.5713
Isotropic polarizability alpha (Bohr^3): 67.52
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1025.2944
Zero-point vibrational energy (Hartree): 0.137048
Internal energy at 0 K (Hartree): -458.982811
Internal energy at 298.15 K (Hartree): -458.975123
Enthalpy at 298.15 K (Hartree): -458.974179
Free energy at 298.15 K (Hartree): -459.015172
Heat capacity at 298.15 K (cal/mol K): 29.654
Atomization energy at 0 K (kcal/mol): -1698.2012513221
Atomization energy at 298.15 K (kcal/mol): -1708.4861238321
Atomization enthalpy at 298.15 K (kcal/mol): -1717.9690398401
Atomization free energy at 298.15 K (kcal/mol): -1582.1120863221