Molecule SMILES: CC1C(CO)C11CCO1
Rotational constants A, B, C (GHz): 2.86349, 1.07756, 0.96222
Dipole moment mu (Debye): 0.846
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 1326.8573
Zero-point vibrational energy (Hartree): 0.180997
Internal energy at 0 K (Hartree): -424.184628
Internal energy at 298.15 K (Hartree): -424.174772
Enthalpy at 298.15 K (Hartree): -424.173827
Free energy at 298.15 K (Hartree): -424.219848
Heat capacity at 298.15 K (cal/mol K): 35.676
Atomization energy at 0 K (kcal/mol): -1960.83384811
Atomization energy at 298.15 K (kcal/mol): -1973.3131195931
Atomization enthalpy at 298.15 K (kcal/mol): -1985.1673921121
Atomization free energy at 298.15 K (kcal/mol): -1820.052831469