Molecule SMILES: CCC12CCCC1CO2
Rotational constants A, B, C (GHz): 2.4848, 1.48857, 1.14267
Dipole moment mu (Debye): 1.657
Isotropic polarizability alpha (Bohr^3): 84.41
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1196.1747
Zero-point vibrational energy (Hartree): 0.207192
Internal energy at 0 K (Hartree): -388.298791
Internal energy at 298.15 K (Hartree): -388.290003
Enthalpy at 298.15 K (Hartree): -388.289059
Free energy at 298.15 K (Hartree): -388.332301
Heat capacity at 298.15 K (cal/mol K): 34.194
Atomization energy at 0 K (kcal/mol): -2168.8053909261
Atomization energy at 298.15 K (kcal/mol): -2183.7325750181
Atomization enthalpy at 298.15 K (kcal/mol): -2196.773467056
Atomization free energy at 298.15 K (kcal/mol): -2013.836395795