Molecule SMILES: CC1OC11CCC1C
Rotational constants A, B, C (GHz): 3.13521, 1.639, 1.37148
Dipole moment mu (Debye): 1.7304
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3297
Electronic spatial extent r2 (Bohr^2): 1019.2403
Zero-point vibrational energy (Hartree): 0.175682
Internal energy at 0 K (Hartree): -348.988462
Internal energy at 298.15 K (Hartree): -348.979899
Enthalpy at 298.15 K (Hartree): -348.978955
Free energy at 298.15 K (Hartree): -349.02125
Heat capacity at 298.15 K (cal/mol K): 32.188
Atomization energy at 0 K (kcal/mol): -1878.2618213271
Atomization energy at 298.15 K (kcal/mol): -1890.663909203
Atomization enthalpy at 298.15 K (kcal/mol): -1901.926440735
Atomization free energy at 298.15 K (kcal/mol): -1745.337844875