Molecule SMILES: O=C1CCC2COC1O2
Rotational constants A, B, C (GHz): 2.72166, 1.78593, 1.45794
Dipole moment mu (Debye): 3.8623
Isotropic polarizability alpha (Bohr^3): 66.85
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 935.4448
Zero-point vibrational energy (Hartree): 0.138418
Internal energy at 0 K (Hartree): -458.991311
Internal energy at 298.15 K (Hartree): -458.984324
Enthalpy at 298.15 K (Hartree): -458.98338
Free energy at 298.15 K (Hartree): -459.022788
Heat capacity at 298.15 K (cal/mol K): 27.361
Atomization energy at 0 K (kcal/mol): -1703.5350778221
Atomization energy at 298.15 K (kcal/mol): -1714.259834141
Atomization enthalpy at 298.15 K (kcal/mol): -1723.742750149
Atomization free energy at 298.15 K (kcal/mol): -1586.8911948661