Molecule SMILES: C1C2CC3C4CC3C4C12
Rotational constants A, B, C (GHz): 3.44858, 1.65782, 1.41368
Dipole moment mu (Debye): 0.2345
Isotropic polarizability alpha (Bohr^3): 85.29
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.092
HOMO-LUMO gap (Hartree): 0.3466
Electronic spatial extent r2 (Bohr^2): 993.7245
Zero-point vibrational energy (Hartree): 0.18702
Internal energy at 0 K (Hartree): -349.909084
Internal energy at 298.15 K (Hartree): -349.902618
Enthalpy at 298.15 K (Hartree): -349.901673
Free energy at 298.15 K (Hartree): -349.939478
Heat capacity at 298.15 K (cal/mol K): 28.465
Atomization energy at 0 K (kcal/mol): -2061.2792137401
Atomization energy at 298.15 K (kcal/mol): -2075.8869957511
Atomization enthalpy at 298.15 K (kcal/mol): -2087.74126827
Atomization free energy at 298.15 K (kcal/mol): -1917.9818860091