Molecule SMILES: CCC12OCC3C1CC23
Rotational constants A, B, C (GHz): 2.70979, 1.69202, 1.27487
Dipole moment mu (Debye): 1.2362
Isotropic polarizability alpha (Bohr^3): 81.94
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0956
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 1072.6987
Zero-point vibrational energy (Hartree): 0.183971
Internal energy at 0 K (Hartree): -387.055953
Internal energy at 298.15 K (Hartree): -387.048202
Enthalpy at 298.15 K (Hartree): -387.047258
Free energy at 298.15 K (Hartree): -387.088067
Heat capacity at 298.15 K (cal/mol K): 31.318
Atomization energy at 0 K (kcal/mol): -2016.764980298
Atomization energy at 298.15 K (kcal/mol): -2030.565785735
Atomization enthalpy at 298.15 K (kcal/mol): -2042.420685763
Atomization free energy at 298.15 K (kcal/mol): -1874.290944375