Molecule SMILES: C1CC23CC(C=CC2)C13
Rotational constants A, B, C (GHz): 2.8507, 1.73663, 1.56638
Dipole moment mu (Debye): 0.216
Isotropic polarizability alpha (Bohr^3): 87.77
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 975.1358
Zero-point vibrational energy (Hartree): 0.185732
Internal energy at 0 K (Hartree): -349.871305
Internal energy at 298.15 K (Hartree): -349.864504
Enthalpy at 298.15 K (Hartree): -349.863559
Free energy at 298.15 K (Hartree): -349.901836
Heat capacity at 298.15 K (cal/mol K): 30.035
Atomization energy at 0 K (kcal/mol): -2037.5725512291
Atomization energy at 298.15 K (kcal/mol): -2051.9701177251
Atomization enthalpy at 298.15 K (kcal/mol): -2063.824390244
Atomization free energy at 298.15 K (kcal/mol): -1894.3611922311