Molecule SMILES: O=CCC1CCC11CO1
Rotational constants A, B, C (GHz): 3.30909, 0.95472, 0.81764
Dipole moment mu (Debye): 1.503
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1403.0316
Zero-point vibrational energy (Hartree): 0.157318
Internal energy at 0 K (Hartree): -423.002282
Internal energy at 298.15 K (Hartree): -422.993341
Enthalpy at 298.15 K (Hartree): -422.992397
Free energy at 298.15 K (Hartree): -423.037171
Heat capacity at 298.15 K (cal/mol K): 32.391
Atomization energy at 0 K (kcal/mol): -1846.7527119101
Atomization energy at 298.15 K (kcal/mol): -1858.02904864
Atomization enthalpy at 298.15 K (kcal/mol): -1868.697956658
Atomization free energy at 298.15 K (kcal/mol): -1719.134951562