Molecule SMILES: O=C1C2CCC22COC12
Rotational constants A, B, C (GHz): 2.23696, 2.13549, 1.27016
Dipole moment mu (Debye): 4.0875
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 985.4072
Zero-point vibrational energy (Hartree): 0.136553
Internal energy at 0 K (Hartree): -421.781733
Internal energy at 298.15 K (Hartree): -421.774491
Enthalpy at 298.15 K (Hartree): -421.773546
Free energy at 298.15 K (Hartree): -421.813551
Heat capacity at 298.15 K (cal/mol K): 28.089
Atomization energy at 0 K (kcal/mol): -1708.698849383
Atomization energy at 298.15 K (kcal/mol): -1719.264218416
Atomization enthalpy at 298.15 K (kcal/mol): -1728.746506915
Atomization free energy at 298.15 K (kcal/mol): -1592.524970668