Molecule SMILES: OCC1C2CC=CCC12
Rotational constants A, B, C (GHz): 2.40295, 1.39739, 1.26296
Dipole moment mu (Debye): 1.6164
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1135.818
Zero-point vibrational energy (Hartree): 0.184744
Internal energy at 0 K (Hartree): -387.084814
Internal energy at 298.15 K (Hartree): -387.076338
Enthalpy at 298.15 K (Hartree): -387.075394
Free energy at 298.15 K (Hartree): -387.117951
Heat capacity at 298.15 K (cal/mol K): 32.928
Atomization energy at 0 K (kcal/mol): -2034.875517547
Atomization energy at 298.15 K (kcal/mol): -2048.2213789591
Atomization enthalpy at 298.15 K (kcal/mol): -2060.076278987
Atomization free energy at 298.15 K (kcal/mol): -1893.043423331