Molecule SMILES: CC1C(O)C11CCC1O
Rotational constants A, B, C (GHz): 2.41626, 1.21489, 1.13883
Dipole moment mu (Debye): 1.2794
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1227.593
Zero-point vibrational energy (Hartree): 0.180946
Internal energy at 0 K (Hartree): -424.195179
Internal energy at 298.15 K (Hartree): -424.185424
Enthalpy at 298.15 K (Hartree): -424.18448
Free energy at 298.15 K (Hartree): -424.229559
Heat capacity at 298.15 K (cal/mol K): 36.611
Atomization energy at 0 K (kcal/mol): -1967.4546955691
Atomization energy at 298.15 K (kcal/mol): -1979.997345461
Atomization enthalpy at 298.15 K (kcal/mol): -1991.852245489
Atomization free energy at 298.15 K (kcal/mol): -1826.146571368