Molecule SMILES: CCC12CCC1CCO2
Rotational constants A, B, C (GHz): 2.54523, 1.46466, 1.19359
Dipole moment mu (Debye): 1.2482
Isotropic polarizability alpha (Bohr^3): 84.48
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1179.9822
Zero-point vibrational energy (Hartree): 0.206997
Internal energy at 0 K (Hartree): -388.300853
Internal energy at 298.15 K (Hartree): -388.292096
Enthalpy at 298.15 K (Hartree): -388.291151
Free energy at 298.15 K (Hartree): -388.334161
Heat capacity at 298.15 K (cal/mol K): 34.338
Atomization energy at 0 K (kcal/mol): -2170.0993144841
Atomization energy at 298.15 K (kcal/mol): -2185.0459513551
Atomization enthalpy at 298.15 K (kcal/mol): -2198.086215884
Atomization free energy at 298.15 K (kcal/mol): -2015.0035625351