Molecule SMILES: CCC1CC2OCCC12
Rotational constants A, B, C (GHz): 3.05183, 1.1568, 1.04513
Dipole moment mu (Debye): 1.5088
Isotropic polarizability alpha (Bohr^3): 84.28
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1286.1613
Zero-point vibrational energy (Hartree): 0.20784
Internal energy at 0 K (Hartree): -388.293765
Internal energy at 298.15 K (Hartree): -388.285192
Enthalpy at 298.15 K (Hartree): -388.284248
Free energy at 298.15 K (Hartree): -388.327137
Heat capacity at 298.15 K (cal/mol K): 33.588
Atomization energy at 0 K (kcal/mol): -2165.6515306921
Atomization energy at 298.15 K (kcal/mol): -2180.7136292191
Atomization enthalpy at 298.15 K (kcal/mol): -2193.754521257
Atomization free energy at 298.15 K (kcal/mol): -2010.5959393191