Molecule SMILES: CC1CCCC1C1CO1
Rotational constants A, B, C (GHz): 2.86102, 1.24486, 1.04582
Dipole moment mu (Debye): 1.665
Isotropic polarizability alpha (Bohr^3): 84.29
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3392
Electronic spatial extent r2 (Bohr^2): 1257.1485
Zero-point vibrational energy (Hartree): 0.207173
Internal energy at 0 K (Hartree): -388.286251
Internal energy at 298.15 K (Hartree): -388.277216
Enthalpy at 298.15 K (Hartree): -388.276272
Free energy at 298.15 K (Hartree): -388.320164
Heat capacity at 298.15 K (cal/mol K): 34.513
Atomization energy at 0 K (kcal/mol): -2160.9364280661
Atomization energy at 298.15 K (kcal/mol): -2175.7086174351
Atomization enthalpy at 298.15 K (kcal/mol): -2188.749509473
Atomization free energy at 298.15 K (kcal/mol): -2006.220319062