Molecule SMILES: C1CC2C1CC1CCC21
Rotational constants A, B, C (GHz): 2.59264, 1.70957, 1.41223
Dipole moment mu (Debye): 0.2181
Isotropic polarizability alpha (Bohr^3): 86.91
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3425
Electronic spatial extent r2 (Bohr^2): 1052.1163
Zero-point vibrational energy (Hartree): 0.20977
Internal energy at 0 K (Hartree): -351.145163
Internal energy at 298.15 K (Hartree): -351.137711
Enthalpy at 298.15 K (Hartree): -351.136767
Free energy at 298.15 K (Hartree): -351.177168
Heat capacity at 298.15 K (cal/mol K): 31.086
Atomization energy at 0 K (kcal/mol): -2209.0782910371
Atomization energy at 298.15 K (kcal/mol): -2224.8444546621
Atomization enthalpy at 298.15 K (kcal/mol): -2237.8853467
Atomization free energy at 298.15 K (kcal/mol): -2053.4209185331