Molecule SMILES: CC1CCC2CCC12O
Rotational constants A, B, C (GHz): 2.01742, 1.74828, 1.35003
Dipole moment mu (Debye): 1.2587
Isotropic polarizability alpha (Bohr^3): 84.01
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1114.7477
Zero-point vibrational energy (Hartree): 0.206508
Internal energy at 0 K (Hartree): -388.303118
Internal energy at 298.15 K (Hartree): -388.294152
Enthalpy at 298.15 K (Hartree): -388.293208
Free energy at 298.15 K (Hartree): -388.336474
Heat capacity at 298.15 K (cal/mol K): 35.639
Atomization energy at 0 K (kcal/mol): -2171.520622369
Atomization energy at 298.15 K (kcal/mol): -2186.3361098591
Atomization enthalpy at 298.15 K (kcal/mol): -2199.377001897
Atomization free energy at 298.15 K (kcal/mol): -2016.4549908521