Molecule SMILES: C1CC2C1C1CCC2C1
Rotational constants A, B, C (GHz): 2.69223, 1.7103, 1.64694
Dipole moment mu (Debye): 0.1367
Isotropic polarizability alpha (Bohr^3): 86.6
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3458
Electronic spatial extent r2 (Bohr^2): 994.6838
Zero-point vibrational energy (Hartree): 0.2113
Internal energy at 0 K (Hartree): -351.164052
Internal energy at 298.15 K (Hartree): -351.15716
Enthalpy at 298.15 K (Hartree): -351.156216
Free energy at 298.15 K (Hartree): -351.195188
Heat capacity at 298.15 K (cal/mol K): 30.042
Atomization energy at 0 K (kcal/mol): -2220.9313085381
Atomization energy at 298.15 K (kcal/mol): -2237.0488772031
Atomization enthalpy at 298.15 K (kcal/mol): -2250.089769241
Atomization free energy at 298.15 K (kcal/mol): -2064.728630713