Molecule SMILES: CCCC(CC)C1CC1
Rotational constants A, B, C (GHz): 2.06243, 0.94053, 0.71606
Dipole moment mu (Debye): 0.057
Isotropic polarizability alpha (Bohr^3): 96.4
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3511
Electronic spatial extent r2 (Bohr^2): 1750.5759
Zero-point vibrational energy (Hartree): 0.251146
Internal energy at 0 K (Hartree): -353.55616
Internal energy at 298.15 K (Hartree): -353.544932
Enthalpy at 298.15 K (Hartree): -353.543988
Free energy at 298.15 K (Hartree): -353.593075
Heat capacity at 298.15 K (cal/mol K): 41.472
Atomization energy at 0 K (kcal/mol): -2466.297367682
Atomization energy at 298.15 K (kcal/mol): -2483.2482682991
Atomization enthalpy at 298.15 K (kcal/mol): -2498.661144357
Atomization free energy at 298.15 K (kcal/mol): -2286.9791408241