Molecule SMILES: OCC1CC=CC2CC12
Rotational constants A, B, C (GHz): 3.02159, 1.24796, 0.97915
Dipole moment mu (Debye): 1.5848
Isotropic polarizability alpha (Bohr^3): 83.33
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1245.7521
Zero-point vibrational energy (Hartree): 0.184274
Internal energy at 0 K (Hartree): -387.08775
Internal energy at 298.15 K (Hartree): -387.07928
Enthalpy at 298.15 K (Hartree): -387.078336
Free energy at 298.15 K (Hartree): -387.120743
Heat capacity at 298.15 K (cal/mol K): 33.24
Atomization energy at 0 K (kcal/mol): -2036.7178839711
Atomization energy at 298.15 K (kcal/mol): -2050.0675104371
Atomization enthalpy at 298.15 K (kcal/mol): -2061.922410465
Atomization free energy at 298.15 K (kcal/mol): -1894.795428459