Molecule SMILES: O=C1OCC11C2CC1O2
Rotational constants A, B, C (GHz): 3.28691, 1.57626, 1.21184
Dipole moment mu (Debye): 2.1893
Isotropic polarizability alpha (Bohr^3): 64.84
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 980.7002
Zero-point vibrational energy (Hartree): 0.112886
Internal energy at 0 K (Hartree): -457.706576
Internal energy at 298.15 K (Hartree): -457.699693
Enthalpy at 298.15 K (Hartree): -457.698749
Free energy at 298.15 K (Hartree): -457.738079
Heat capacity at 298.15 K (cal/mol K): 26.392
Atomization energy at 0 K (kcal/mol): -1525.2039226211
Atomization energy at 298.15 K (kcal/mol): -1534.2168343881
Atomization enthalpy at 298.15 K (kcal/mol): -1542.513758386
Atomization free energy at 298.15 K (kcal/mol): -1421.9473166711