Molecule SMILES: CC1CC2CCCC12O
Rotational constants A, B, C (GHz): 2.08357, 1.56223, 1.43288
Dipole moment mu (Debye): 1.2652
Isotropic polarizability alpha (Bohr^3): 84.07
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3254
Electronic spatial extent r2 (Bohr^2): 1118.6494
Zero-point vibrational energy (Hartree): 0.20685
Internal energy at 0 K (Hartree): -388.303693
Internal energy at 298.15 K (Hartree): -388.294881
Enthalpy at 298.15 K (Hartree): -388.293936
Free energy at 298.15 K (Hartree): -388.336556
Heat capacity at 298.15 K (cal/mol K): 35.479
Atomization energy at 0 K (kcal/mol): -2171.8814400441
Atomization energy at 298.15 K (kcal/mol): -2186.7935639201
Atomization enthalpy at 298.15 K (kcal/mol): -2199.833828449
Atomization free energy at 298.15 K (kcal/mol): -2016.50644659