Molecule SMILES: CC1OC11CCC1(C)O
Rotational constants A, B, C (GHz): 2.62021, 1.27937, 1.18606
Dipole moment mu (Debye): 2.9375
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1196.6514
Zero-point vibrational energy (Hartree): 0.17942
Internal energy at 0 K (Hartree): -424.203215
Internal energy at 298.15 K (Hartree): -424.193453
Enthalpy at 298.15 K (Hartree): -424.192509
Free energy at 298.15 K (Hartree): -424.237295
Heat capacity at 298.15 K (cal/mol K): 37.083
Atomization energy at 0 K (kcal/mol): -1972.4973578931
Atomization energy at 298.15 K (kcal/mol): -1985.035615222
Atomization enthalpy at 298.15 K (kcal/mol): -1996.89051525
Atomization free energy at 298.15 K (kcal/mol): -1831.0009809921