Molecule SMILES: CCC1CCCC11CO1
Rotational constants A, B, C (GHz): 2.17075, 1.42564, 0.96248
Dipole moment mu (Debye): 1.7781
Isotropic polarizability alpha (Bohr^3): 85.02
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3274
Electronic spatial extent r2 (Bohr^2): 1316.9959
Zero-point vibrational energy (Hartree): 0.206377
Internal energy at 0 K (Hartree): -388.293933
Internal energy at 298.15 K (Hartree): -388.284803
Enthalpy at 298.15 K (Hartree): -388.283859
Free energy at 298.15 K (Hartree): -388.328303
Heat capacity at 298.15 K (cal/mol K): 35.168
Atomization energy at 0 K (kcal/mol): -2165.756952204
Atomization energy at 298.15 K (kcal/mol): -2180.4695282181
Atomization enthalpy at 298.15 K (kcal/mol): -2193.510420256
Atomization free energy at 298.15 K (kcal/mol): -2011.3276148131