Molecule SMILES: CCC1C2C(C)C1C2C
Rotational constants A, B, C (GHz): 1.88968, 1.43744, 0.92716
Dipole moment mu (Debye): 0.0183
Isotropic polarizability alpha (Bohr^3): 94.54
HOMO energy (Hartree): -0.2799
LUMO energy (Hartree): 0.1002
HOMO-LUMO gap (Hartree): 0.3801
Electronic spatial extent r2 (Bohr^2): 1413.9757
Zero-point vibrational energy (Hartree): 0.228624
Internal energy at 0 K (Hartree): -352.303767
Internal energy at 298.15 K (Hartree): -352.293696
Enthalpy at 298.15 K (Hartree): -352.292752
Free energy at 298.15 K (Hartree): -352.339458
Heat capacity at 298.15 K (cal/mol K): 38.237
Atomization energy at 0 K (kcal/mol): -2308.261108559
Atomization energy at 298.15 K (kcal/mol): -2324.1609316011
Atomization enthalpy at 298.15 K (kcal/mol): -2338.387815649
Atomization free energy at 298.15 K (kcal/mol): -2141.545772457