Molecule SMILES: CC1C(CO)C11CCC1
Rotational constants A, B, C (GHz): 2.77831, 1.04603, 0.93739
Dipole moment mu (Debye): 1.8337
Isotropic polarizability alpha (Bohr^3): 86.24
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1390.2261
Zero-point vibrational energy (Hartree): 0.205017
Internal energy at 0 K (Hartree): -388.263045
Internal energy at 298.15 K (Hartree): -388.253034
Enthalpy at 298.15 K (Hartree): -388.25209
Free energy at 298.15 K (Hartree): -388.298223
Heat capacity at 298.15 K (cal/mol K): 37.198
Atomization energy at 0 K (kcal/mol): -2146.374454212
Atomization energy at 298.15 K (kcal/mol): -2160.5341947971
Atomization enthalpy at 298.15 K (kcal/mol): -2173.575086835
Atomization free energy at 298.15 K (kcal/mol): -1992.4521440931