Molecule SMILES: CCCCC1C2CC1C2
Rotational constants A, B, C (GHz): 4.90925, 0.64807, 0.63959
Dipole moment mu (Debye): 0.1426
Isotropic polarizability alpha (Bohr^3): 94.48
HOMO energy (Hartree): -0.2853
LUMO energy (Hartree): 0.0916
HOMO-LUMO gap (Hartree): 0.3769
Electronic spatial extent r2 (Bohr^2): 1916.8382
Zero-point vibrational energy (Hartree): 0.229957
Internal energy at 0 K (Hartree): -352.312664
Internal energy at 298.15 K (Hartree): -352.303211
Enthalpy at 298.15 K (Hartree): -352.302267
Free energy at 298.15 K (Hartree): -352.347905
Heat capacity at 298.15 K (cal/mol K): 36.026
Atomization energy at 0 K (kcal/mol): -2313.844056132
Atomization energy at 298.15 K (kcal/mol): -2330.1316797361
Atomization enthalpy at 298.15 K (kcal/mol): -2344.358563784
Atomization free energy at 298.15 K (kcal/mol): -2146.8463409801