Molecule SMILES: O=C1OCC11C2CCC12
Rotational constants A, B, C (GHz): 3.0882, 1.53505, 1.22837
Dipole moment mu (Debye): 4.2387
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1028.8764
Zero-point vibrational energy (Hartree): 0.137165
Internal energy at 0 K (Hartree): -421.818253
Internal energy at 298.15 K (Hartree): -421.810894
Enthalpy at 298.15 K (Hartree): -421.80995
Free energy at 298.15 K (Hartree): -421.85024
Heat capacity at 298.15 K (cal/mol K): 28.206
Atomization energy at 0 K (kcal/mol): -1731.6154780631
Atomization energy at 298.15 K (kcal/mol): -1742.1074285431
Atomization enthalpy at 298.15 K (kcal/mol): -1751.590344551
Atomization free energy at 298.15 K (kcal/mol): -1615.547648369