Molecule SMILES: CCC1CCC11CCO1
Rotational constants A, B, C (GHz): 2.63933, 1.18348, 0.97018
Dipole moment mu (Debye): 1.5144
Isotropic polarizability alpha (Bohr^3): 85.71
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1348.8295
Zero-point vibrational energy (Hartree): 0.20574
Internal energy at 0 K (Hartree): -388.272675
Internal energy at 298.15 K (Hartree): -388.263334
Enthalpy at 298.15 K (Hartree): -388.262389
Free energy at 298.15 K (Hartree): -388.307235
Heat capacity at 298.15 K (cal/mol K): 35.193
Atomization energy at 0 K (kcal/mol): -2152.4173658821
Atomization energy at 298.15 K (kcal/mol): -2166.9975374971
Atomization enthalpy at 298.15 K (kcal/mol): -2180.037802026
Atomization free energy at 298.15 K (kcal/mol): -1998.1072552011