Molecule SMILES: CCCCCC1CC1C
Rotational constants A, B, C (GHz): 4.77092, 0.49472, 0.47295
Dipole moment mu (Debye): 0.0933
Isotropic polarizability alpha (Bohr^3): 97.97
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0911
HOMO-LUMO gap (Hartree): 0.3516
Electronic spatial extent r2 (Bohr^2): 2479.2008
Zero-point vibrational energy (Hartree): 0.250805
Internal energy at 0 K (Hartree): -353.560442
Internal energy at 298.15 K (Hartree): -353.548952
Enthalpy at 298.15 K (Hartree): -353.548008
Free energy at 298.15 K (Hartree): -353.598449
Heat capacity at 298.15 K (cal/mol K): 41.514
Atomization energy at 0 K (kcal/mol): -2468.9843612201
Atomization energy at 298.15 K (kcal/mol): -2485.7708544791
Atomization enthalpy at 298.15 K (kcal/mol): -2501.183730537
Atomization free energy at 298.15 K (kcal/mol): -2290.3513741901