Molecule SMILES: CCCC1CC=CC1C
Rotational constants A, B, C (GHz): 3.02999, 0.91336, 0.76085
Dipole moment mu (Debye): 0.1238
Isotropic polarizability alpha (Bohr^3): 94.07
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1620.1897
Zero-point vibrational energy (Hartree): 0.229302
Internal energy at 0 K (Hartree): -352.380028
Internal energy at 298.15 K (Hartree): -352.369995
Enthalpy at 298.15 K (Hartree): -352.36905
Free energy at 298.15 K (Hartree): -352.415171
Heat capacity at 298.15 K (cal/mol K): 37.988
Atomization energy at 0 K (kcal/mol): -2356.115572408
Atomization energy at 298.15 K (kcal/mol): -2372.0392407921
Atomization enthalpy at 298.15 K (kcal/mol): -2386.265497331
Atomization free energy at 298.15 K (kcal/mol): -2189.056361374