Molecule SMILES: O=CC1CCC11CO1
Rotational constants A, B, C (GHz): 3.28551, 1.78639, 1.36216
Dipole moment mu (Debye): 1.1688
Isotropic polarizability alpha (Bohr^3): 65.58
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 914.0884
Zero-point vibrational energy (Hartree): 0.129124
Internal energy at 0 K (Hartree): -383.714421
Internal energy at 298.15 K (Hartree): -383.706854
Enthalpy at 298.15 K (Hartree): -383.70591
Free energy at 298.15 K (Hartree): -383.746961
Heat capacity at 298.15 K (cal/mol K): 27.434
Atomization energy at 0 K (kcal/mol): -1570.3080145231
Atomization energy at 298.15 K (kcal/mol): -1579.780262878
Atomization enthalpy at 298.15 K (kcal/mol): -1588.67081039
Atomization free energy at 298.15 K (kcal/mol): -1463.714315711