Molecule SMILES: O=C1C2OC2C2CCC12
Rotational constants A, B, C (GHz): 2.66364, 1.88364, 1.37054
Dipole moment mu (Debye): 3.0711
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 950.4723
Zero-point vibrational energy (Hartree): 0.137544
Internal energy at 0 K (Hartree): -421.818701
Internal energy at 298.15 K (Hartree): -421.811745
Enthalpy at 298.15 K (Hartree): -421.810801
Free energy at 298.15 K (Hartree): -421.850152
Heat capacity at 298.15 K (cal/mol K): 27.511
Atomization energy at 0 K (kcal/mol): -1731.896602095
Atomization energy at 298.15 K (kcal/mol): -1742.641438702
Atomization enthalpy at 298.15 K (kcal/mol): -1752.1243547101
Atomization free energy at 298.15 K (kcal/mol): -1615.492427577