Molecule SMILES: CC12CCC34CC(C13)C24
Rotational constants A, B, C (GHz): 2.85648, 1.95861, 1.39247
Dipole moment mu (Debye): 0.2024
Isotropic polarizability alpha (Bohr^3): 86.56
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.0882
HOMO-LUMO gap (Hartree): 0.35
Electronic spatial extent r2 (Bohr^2): 994.6002
Zero-point vibrational energy (Hartree): 0.184387
Internal energy at 0 K (Hartree): -349.884869
Internal energy at 298.15 K (Hartree): -349.877722
Enthalpy at 298.15 K (Hartree): -349.876778
Free energy at 298.15 K (Hartree): -349.915777
Heat capacity at 298.15 K (cal/mol K): 30.458
Atomization energy at 0 K (kcal/mol): -2046.084083305
Atomization energy at 298.15 K (kcal/mol): -2060.2645316871
Atomization enthalpy at 298.15 K (kcal/mol): -2072.119431715
Atomization free energy at 298.15 K (kcal/mol): -1903.1092952001