Molecule SMILES: C1CC2CCCC(C1)O2
Rotational constants A, B, C (GHz): 2.17797, 1.86665, 1.53126
Dipole moment mu (Debye): 1.3062
Isotropic polarizability alpha (Bohr^3): 83.29
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1034.3947
Zero-point vibrational energy (Hartree): 0.21131
Internal energy at 0 K (Hartree): -388.32351
Internal energy at 298.15 K (Hartree): -388.316128
Enthalpy at 298.15 K (Hartree): -388.315184
Free energy at 298.15 K (Hartree): -388.354837
Heat capacity at 298.15 K (cal/mol K): 31.345
Atomization energy at 0 K (kcal/mol): -2184.3167858971
Atomization energy at 298.15 K (kcal/mol): -2200.1262476431
Atomization enthalpy at 298.15 K (kcal/mol): -2213.167139681
Atomization free energy at 298.15 K (kcal/mol): -2027.977938619