Molecule SMILES: C1C2CCCC=CCC12
Rotational constants A, B, C (GHz): 2.21078, 1.70389, 1.1557
Dipole moment mu (Debye): 0.2189
Isotropic polarizability alpha (Bohr^3): 90.33
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1161.3889
Zero-point vibrational energy (Hartree): 0.209066
Internal energy at 0 K (Hartree): -351.1504
Internal energy at 298.15 K (Hartree): -351.142225
Enthalpy at 298.15 K (Hartree): -351.14128
Free energy at 298.15 K (Hartree): -351.182773
Heat capacity at 298.15 K (cal/mol K): 33.466
Atomization energy at 0 K (kcal/mol): -2212.36455567
Atomization energy at 298.15 K (kcal/mol): -2227.6770302881
Atomization enthalpy at 298.15 K (kcal/mol): -2240.717294817
Atomization free energy at 298.15 K (kcal/mol): -2056.9381064781