Molecule SMILES: C1CC23CC4C(CC24)C13
Rotational constants A, B, C (GHz): 2.83059, 2.02843, 1.64402
Dipole moment mu (Debye): 0.0632
Isotropic polarizability alpha (Bohr^3): 85.63
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0962
HOMO-LUMO gap (Hartree): 0.3522
Electronic spatial extent r2 (Bohr^2): 922.7306
Zero-point vibrational energy (Hartree): 0.186562
Internal energy at 0 K (Hartree): -349.892397
Internal energy at 298.15 K (Hartree): -349.886073
Enthalpy at 298.15 K (Hartree): -349.885129
Free energy at 298.15 K (Hartree): -349.92253
Heat capacity at 298.15 K (cal/mol K): 28.409
Atomization energy at 0 K (kcal/mol): -2050.8079710571
Atomization energy at 298.15 K (kcal/mol): -2065.5048593461
Atomization enthalpy at 298.15 K (kcal/mol): -2077.359759374
Atomization free energy at 298.15 K (kcal/mol): -1907.3468634771