Molecule SMILES: CC1(C)OCC11CCO1
Rotational constants A, B, C (GHz): 2.52119, 1.40641, 1.35856
Dipole moment mu (Debye): 2.3686
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1110.5681
Zero-point vibrational energy (Hartree): 0.180626
Internal energy at 0 K (Hartree): -424.201205
Internal energy at 298.15 K (Hartree): -424.191905
Enthalpy at 298.15 K (Hartree): -424.190961
Free energy at 298.15 K (Hartree): -424.235447
Heat capacity at 298.15 K (cal/mol K): 34.86
Atomization energy at 0 K (kcal/mol): -1971.2360648031
Atomization energy at 298.15 K (kcal/mol): -1984.0642312901
Atomization enthalpy at 298.15 K (kcal/mol): -1995.919131318
Atomization free energy at 298.15 K (kcal/mol): -1829.8413443601