Molecule SMILES: CC1CC2C3C2C2C3C12
Rotational constants A, B, C (GHz): 3.05151, 1.71077, 1.37963
Dipole moment mu (Debye): 0.1254
Isotropic polarizability alpha (Bohr^3): 83.97
HOMO energy (Hartree): -0.2024
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.2872
Electronic spatial extent r2 (Bohr^2): 1017.5505
Zero-point vibrational energy (Hartree): 0.18539
Internal energy at 0 K (Hartree): -349.906767
Internal energy at 298.15 K (Hartree): -349.899535
Enthalpy at 298.15 K (Hartree): -349.898591
Free energy at 298.15 K (Hartree): -349.938548
Heat capacity at 298.15 K (cal/mol K): 30.322
Atomization energy at 0 K (kcal/mol): -2059.825275387
Atomization energy at 298.15 K (kcal/mol): -2073.9523855041
Atomization enthalpy at 298.15 K (kcal/mol): -2085.807285532
Atomization free energy at 298.15 K (kcal/mol): -1917.3983026391