Molecule SMILES: CCC1OC(C)C11CO1
Rotational constants A, B, C (GHz): 2.28435, 1.30308, 0.98591
Dipole moment mu (Debye): 1.6709
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 1306.9474
Zero-point vibrational energy (Hartree): 0.180301
Internal energy at 0 K (Hartree): -424.196734
Internal energy at 298.15 K (Hartree): -424.187135
Enthalpy at 298.15 K (Hartree): -424.186191
Free energy at 298.15 K (Hartree): -424.231415
Heat capacity at 298.15 K (cal/mol K): 35.374
Atomization energy at 0 K (kcal/mol): -1968.4304720641
Atomization energy at 298.15 K (kcal/mol): -1981.07101336
Atomization enthalpy at 298.15 K (kcal/mol): -1992.925913388
Atomization free energy at 298.15 K (kcal/mol): -1827.3112280721