Molecule SMILES: C1CC2C1C1CCCC21
Rotational constants A, B, C (GHz): 2.92641, 1.50297, 1.35645
Dipole moment mu (Debye): 0.1361
Isotropic polarizability alpha (Bohr^3): 87.44
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 1085.8685
Zero-point vibrational energy (Hartree): 0.209877
Internal energy at 0 K (Hartree): -351.14083
Internal energy at 298.15 K (Hartree): -351.133446
Enthalpy at 298.15 K (Hartree): -351.132502
Free energy at 298.15 K (Hartree): -351.172705
Heat capacity at 298.15 K (cal/mol K): 31.03
Atomization energy at 0 K (kcal/mol): -2206.35929454
Atomization energy at 298.15 K (kcal/mol): -2222.1681287771
Atomization enthalpy at 298.15 K (kcal/mol): -2235.209020815
Atomization free energy at 298.15 K (kcal/mol): -2050.6203458661