Molecule SMILES: O=CC1CCC11CCC1
Rotational constants A, B, C (GHz): 2.51676, 1.30936, 1.03383
Dipole moment mu (Debye): 2.941
Isotropic polarizability alpha (Bohr^3): 83.06
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1235.2454
Zero-point vibrational energy (Hartree): 0.182159
Internal energy at 0 K (Hartree): -387.078813
Internal energy at 298.15 K (Hartree): -387.069989
Enthalpy at 298.15 K (Hartree): -387.069045
Free energy at 298.15 K (Hartree): -387.113101
Heat capacity at 298.15 K (cal/mol K): 33.103
Atomization energy at 0 K (kcal/mol): -2031.1098360381
Atomization energy at 298.15 K (kcal/mol): -2044.2373243181
Atomization enthalpy at 298.15 K (kcal/mol): -2056.092224346
Atomization free energy at 298.15 K (kcal/mol): -1890.000004681