Molecule SMILES: CCC1(CCC1)OC
Rotational constants A, B, C (GHz): 2.51579, 1.85098, 1.3617
Dipole moment mu (Debye): 1.0348
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 1044.0967
Zero-point vibrational energy (Hartree): 0.19904
Internal energy at 0 K (Hartree): -350.192886
Internal energy at 298.15 K (Hartree): -350.183629
Enthalpy at 298.15 K (Hartree): -350.182685
Free energy at 298.15 K (Hartree): -350.226374
Heat capacity at 298.15 K (cal/mol K): 34.507
Atomization energy at 0 K (kcal/mol): -2006.197101229
Atomization energy at 298.15 K (kcal/mol): -2019.9408033471
Atomization enthalpy at 298.15 K (kcal/mol): -2032.389326889
Atomization free energy at 298.15 K (kcal/mol): -1860.3414193051