Molecule SMILES: CC1CCCCC11CO1
Rotational constants A, B, C (GHz): 2.18289, 1.61267, 1.23231
Dipole moment mu (Debye): 1.6844
Isotropic polarizability alpha (Bohr^3): 84.43
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3323
Electronic spatial extent r2 (Bohr^2): 1154.1004
Zero-point vibrational energy (Hartree): 0.207445
Internal energy at 0 K (Hartree): -388.300888
Internal energy at 298.15 K (Hartree): -388.292248
Enthalpy at 298.15 K (Hartree): -388.291304
Free energy at 298.15 K (Hartree): -388.333624
Heat capacity at 298.15 K (cal/mol K): 34.619
Atomization energy at 0 K (kcal/mol): -2170.1212772991
Atomization energy at 298.15 K (kcal/mol): -2185.1413327231
Atomization enthalpy at 298.15 K (kcal/mol): -2198.182224761
Atomization free energy at 298.15 K (kcal/mol): -2014.6665902021