Molecule SMILES: CCCCC1CC=CC1
Rotational constants A, B, C (GHz): 4.9601, 0.62808, 0.57946
Dipole moment mu (Debye): 0.1701
Isotropic polarizability alpha (Bohr^3): 94.66
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 2010.9346
Zero-point vibrational energy (Hartree): 0.229677
Internal energy at 0 K (Hartree): -352.381101
Internal energy at 298.15 K (Hartree): -352.371118
Enthalpy at 298.15 K (Hartree): -352.370174
Free energy at 298.15 K (Hartree): -352.416806
Heat capacity at 298.15 K (cal/mol K): 37.23
Atomization energy at 0 K (kcal/mol): -2356.788889565
Atomization energy at 298.15 K (kcal/mol): -2372.7439333991
Atomization enthalpy at 298.15 K (kcal/mol): -2386.970817447
Atomization free energy at 298.15 K (kcal/mol): -2190.0823385891