Molecule SMILES: CC1CCCC11CO1
Rotational constants A, B, C (GHz): 2.70894, 2.17976, 1.40163
Dipole moment mu (Debye): 1.7733
Isotropic polarizability alpha (Bohr^3): 74
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 950.4471
Zero-point vibrational energy (Hartree): 0.177906
Internal energy at 0 K (Hartree): -349.006351
Internal energy at 298.15 K (Hartree): -348.99857
Enthalpy at 298.15 K (Hartree): -348.997625
Free energy at 298.15 K (Hartree): -349.03871
Heat capacity at 298.15 K (cal/mol K): 30.281
Atomization energy at 0 K (kcal/mol): -1889.487329828
Atomization energy at 298.15 K (kcal/mol): -1902.380129742
Atomization enthalpy at 298.15 K (kcal/mol): -1913.642033765
Atomization free energy at 298.15 K (kcal/mol): -1756.294152015