Molecule SMILES: CCC1CC(C)OCO1
Rotational constants A, B, C (GHz): 3.39084, 1.00825, 0.82343
Dipole moment mu (Debye): 1.693
Isotropic polarizability alpha (Bohr^3): 82.75
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0917
HOMO-LUMO gap (Hartree): 0.3482
Electronic spatial extent r2 (Bohr^2): 1479.3279
Zero-point vibrational energy (Hartree): 0.206061
Internal energy at 0 K (Hartree): -425.448282
Internal energy at 298.15 K (Hartree): -425.438832
Enthalpy at 298.15 K (Hartree): -425.437888
Free energy at 298.15 K (Hartree): -425.482345
Heat capacity at 298.15 K (cal/mol K): 35.953
Atomization energy at 0 K (kcal/mol): -2125.9364860821
Atomization energy at 298.15 K (kcal/mol): -2140.4476317071
Atomization enthalpy at 298.15 K (kcal/mol): -2153.488523745
Atomization free energy at 298.15 K (kcal/mol): -1971.0584797561