Molecule SMILES: CCC1CCC(CC)=C1
Rotational constants A, B, C (GHz): 3.3357, 0.83299, 0.71288
Dipole moment mu (Debye): 0.2428
Isotropic polarizability alpha (Bohr^3): 96.87
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1729.6808
Zero-point vibrational energy (Hartree): 0.229108
Internal energy at 0 K (Hartree): -352.38785
Internal energy at 298.15 K (Hartree): -352.377567
Enthalpy at 298.15 K (Hartree): -352.376623
Free energy at 298.15 K (Hartree): -352.42353
Heat capacity at 298.15 K (cal/mol K): 38.282
Atomization energy at 0 K (kcal/mol): -2361.0239478061
Atomization energy at 298.15 K (kcal/mol): -2376.7907389401
Atomization enthalpy at 298.15 K (kcal/mol): -2391.017622988
Atomization free energy at 298.15 K (kcal/mol): -2194.3017091051