Molecule SMILES: CC1=C(CCC1)C(C)C
Rotational constants A, B, C (GHz): 2.20997, 1.21491, 0.9711
Dipole moment mu (Debye): 0.1805
Isotropic polarizability alpha (Bohr^3): 96.62
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1413.0298
Zero-point vibrational energy (Hartree): 0.228564
Internal energy at 0 K (Hartree): -352.392297
Internal energy at 298.15 K (Hartree): -352.381839
Enthalpy at 298.15 K (Hartree): -352.380895
Free energy at 298.15 K (Hartree): -352.427791
Heat capacity at 298.15 K (cal/mol K): 39.148
Atomization energy at 0 K (kcal/mol): -2363.814480329
Atomization energy at 298.15 K (kcal/mol): -2379.4714573881
Atomization enthalpy at 298.15 K (kcal/mol): -2393.698341436
Atomization free energy at 298.15 K (kcal/mol): -2196.9755249541