Molecule SMILES: O=C1OCCC2CC12
Rotational constants A, B, C (GHz): 3.14409, 2.36135, 1.51101
Dipole moment mu (Debye): 4.5516
Isotropic polarizability alpha (Bohr^3): 64.27
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 828.9647
Zero-point vibrational energy (Hartree): 0.132801
Internal energy at 0 K (Hartree): -383.769708
Internal energy at 298.15 K (Hartree): -383.763078
Enthalpy at 298.15 K (Hartree): -383.762133
Free energy at 298.15 K (Hartree): -383.800711
Heat capacity at 298.15 K (cal/mol K): 25.504
Atomization energy at 0 K (kcal/mol): -1605.001104606
Atomization energy at 298.15 K (kcal/mol): -1615.061328894
Atomization enthalpy at 298.15 K (kcal/mol): -1623.951248897
Atomization free energy at 298.15 K (kcal/mol): -1497.442924461