Molecule SMILES: CCC1OC11CC2CC12
Rotational constants A, B, C (GHz): 4.32904, 0.93746, 0.9292
Dipole moment mu (Debye): 1.5933
Isotropic polarizability alpha (Bohr^3): 83.38
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.334
Electronic spatial extent r2 (Bohr^2): 1392.7765
Zero-point vibrational energy (Hartree): 0.181802
Internal energy at 0 K (Hartree): -387.04723
Internal energy at 298.15 K (Hartree): -387.038496
Enthalpy at 298.15 K (Hartree): -387.037552
Free energy at 298.15 K (Hartree): -387.08081
Heat capacity at 298.15 K (cal/mol K): 33.639
Atomization energy at 0 K (kcal/mol): -2011.2912192911
Atomization energy at 298.15 K (kcal/mol): -2024.475183381
Atomization enthalpy at 298.15 K (kcal/mol): -2036.330083409
Atomization free energy at 298.15 K (kcal/mol): -1869.737111562