Molecule SMILES: CC1(CC1)CCC2CC2
Rotational constants A, B, C (GHz): 3.93292, 0.70021, 0.67635
Dipole moment mu (Debye): 0.0248
Isotropic polarizability alpha (Bohr^3): 93.42
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.3442
Electronic spatial extent r2 (Bohr^2): 1819.723
Zero-point vibrational energy (Hartree): 0.228406
Internal energy at 0 K (Hartree): -352.337918
Internal energy at 298.15 K (Hartree): -352.327795
Enthalpy at 298.15 K (Hartree): -352.326851
Free energy at 298.15 K (Hartree): -352.373633
Heat capacity at 298.15 K (cal/mol K): 38.53
Atomization energy at 0 K (kcal/mol): -2329.691168418
Atomization energy at 298.15 K (kcal/mol): -2345.5583609921
Atomization enthalpy at 298.15 K (kcal/mol): -2359.78524504
Atomization free energy at 298.15 K (kcal/mol): -2162.990892532