Molecule SMILES: OCC1CC=C2CCC12
Rotational constants A, B, C (GHz): 2.99426, 1.26592, 1.02323
Dipole moment mu (Debye): 1.6513
Isotropic polarizability alpha (Bohr^3): 84.78
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1224.0785
Zero-point vibrational energy (Hartree): 0.183936
Internal energy at 0 K (Hartree): -387.067291
Internal energy at 298.15 K (Hartree): -387.058875
Enthalpy at 298.15 K (Hartree): -387.057931
Free energy at 298.15 K (Hartree): -387.100267
Heat capacity at 298.15 K (cal/mol K): 32.888
Atomization energy at 0 K (kcal/mol): -2023.8796773401
Atomization energy at 298.15 K (kcal/mol): -2037.2631892921
Atomization enthalpy at 298.15 K (kcal/mol): -2049.11808932
Atomization free energy at 298.15 K (kcal/mol): -1881.946554175