Molecule SMILES: CCCCC12CC1CC2
Rotational constants A, B, C (GHz): 4.49954, 0.67543, 0.65012
Dipole moment mu (Debye): 0.3044
Isotropic polarizability alpha (Bohr^3): 93.98
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 1883.2569
Zero-point vibrational energy (Hartree): 0.22904
Internal energy at 0 K (Hartree): -352.340153
Internal energy at 298.15 K (Hartree): -352.330227
Enthalpy at 298.15 K (Hartree): -352.329283
Free energy at 298.15 K (Hartree): -352.375614
Heat capacity at 298.15 K (cal/mol K): 37.458
Atomization energy at 0 K (kcal/mol): -2331.093651033
Atomization energy at 298.15 K (kcal/mol): -2347.0844628801
Atomization enthalpy at 298.15 K (kcal/mol): -2361.311346928
Atomization free energy at 298.15 K (kcal/mol): -2164.233987861