Molecule SMILES: OCC1CC=CC11CC1
Rotational constants A, B, C (GHz): 2.38549, 1.4243, 1.04398
Dipole moment mu (Debye): 1.2475
Isotropic polarizability alpha (Bohr^3): 84.52
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1214.6528
Zero-point vibrational energy (Hartree): 0.183116
Internal energy at 0 K (Hartree): -387.082869
Internal energy at 298.15 K (Hartree): -387.074099
Enthalpy at 298.15 K (Hartree): -387.073155
Free energy at 298.15 K (Hartree): -387.116295
Heat capacity at 298.15 K (cal/mol K): 34.06
Atomization energy at 0 K (kcal/mol): -2033.6550125421
Atomization energy at 298.15 K (kcal/mol): -2046.8163863081
Atomization enthalpy at 298.15 K (kcal/mol): -2058.671286336
Atomization free energy at 298.15 K (kcal/mol): -1892.004268427