Molecule SMILES: C1CC2OCC=CCC12
Rotational constants A, B, C (GHz): 2.91317, 1.54957, 1.12158
Dipole moment mu (Debye): 0.9623
Isotropic polarizability alpha (Bohr^3): 83.66
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1129.072
Zero-point vibrational energy (Hartree): 0.18492
Internal energy at 0 K (Hartree): -387.083607
Internal energy at 298.15 K (Hartree): -387.075816
Enthalpy at 298.15 K (Hartree): -387.074872
Free energy at 298.15 K (Hartree): -387.115961
Heat capacity at 298.15 K (cal/mol K): 31.202
Atomization energy at 0 K (kcal/mol): -2034.118114184
Atomization energy at 298.15 K (kcal/mol): -2047.893819261
Atomization enthalpy at 298.15 K (kcal/mol): -2059.748719289
Atomization free energy at 298.15 K (kcal/mol): -1891.794680421