Molecule SMILES: C1CC23CC(CC=C2)C13
Rotational constants A, B, C (GHz): 2.88567, 1.72759, 1.56318
Dipole moment mu (Debye): 0.2507
Isotropic polarizability alpha (Bohr^3): 88.48
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 978.4547
Zero-point vibrational energy (Hartree): 0.185591
Internal energy at 0 K (Hartree): -349.875363
Internal energy at 298.15 K (Hartree): -349.868534
Enthalpy at 298.15 K (Hartree): -349.86759
Free energy at 298.15 K (Hartree): -349.905916
Heat capacity at 298.15 K (cal/mol K): 30.039
Atomization energy at 0 K (kcal/mol): -2040.118982751
Atomization energy at 298.15 K (kcal/mol): -2054.4989789951
Atomization enthalpy at 298.15 K (kcal/mol): -2066.353879023
Atomization free energy at 298.15 K (kcal/mol): -1896.9214289511