Molecule SMILES: CCCC1C2C3CC1C23
Rotational constants A, B, C (GHz): 4.13927, 0.92554, 0.8875
Dipole moment mu (Debye): 0.2623
Isotropic polarizability alpha (Bohr^3): 88.84
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 1449.9473
Zero-point vibrational energy (Hartree): 0.20694
Internal energy at 0 K (Hartree): -351.109923
Internal energy at 298.15 K (Hartree): -351.101364
Enthalpy at 298.15 K (Hartree): -351.10042
Free energy at 298.15 K (Hartree): -351.143628
Heat capacity at 298.15 K (cal/mol K): 33.619
Atomization energy at 0 K (kcal/mol): -2186.964873877
Atomization energy at 298.15 K (kcal/mol): -2202.0363850391
Atomization enthalpy at 298.15 K (kcal/mol): -2215.077277077
Atomization free energy at 298.15 K (kcal/mol): -2032.374266673