Molecule SMILES: CC12CCC1CCCO2
Rotational constants A, B, C (GHz): 2.2553, 1.71041, 1.35711
Dipole moment mu (Debye): 1.2159
Isotropic polarizability alpha (Bohr^3): 84.82
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 1099.0892
Zero-point vibrational energy (Hartree): 0.207572
Internal energy at 0 K (Hartree): -388.300446
Internal energy at 298.15 K (Hartree): -388.292085
Enthalpy at 298.15 K (Hartree): -388.291141
Free energy at 298.15 K (Hartree): -388.332718
Heat capacity at 298.15 K (cal/mol K): 34.111
Atomization energy at 0 K (kcal/mol): -2169.8439183211
Atomization energy at 298.15 K (kcal/mol): -2185.0390487561
Atomization enthalpy at 298.15 K (kcal/mol): -2198.079940794
Atomization free energy at 298.15 K (kcal/mol): -2014.0980670481