Molecule SMILES: C1CC11CC2CC=CC12
Rotational constants A, B, C (GHz): 3.55733, 1.3515, 1.16018
Dipole moment mu (Debye): 0.218
Isotropic polarizability alpha (Bohr^3): 87.82
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1135.6449
Zero-point vibrational energy (Hartree): 0.184611
Internal energy at 0 K (Hartree): -349.943217
Internal energy at 298.15 K (Hartree): -349.935635
Enthalpy at 298.15 K (Hartree): -349.934691
Free energy at 298.15 K (Hartree): -349.975233
Heat capacity at 298.15 K (cal/mol K): 31.075
Atomization energy at 0 K (kcal/mol): -2082.697978437
Atomization energy at 298.15 K (kcal/mol): -2096.6054604041
Atomization enthalpy at 298.15 K (kcal/mol): -2108.460360432
Atomization free energy at 298.15 K (kcal/mol): -1940.4184703041