Molecule SMILES: C1CC1C1CC2CC2C1
Rotational constants A, B, C (GHz): 3.48762, 1.08925, 1.01996
Dipole moment mu (Debye): 0.1883
Isotropic polarizability alpha (Bohr^3): 88.47
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3429
Electronic spatial extent r2 (Bohr^2): 1301.6963
Zero-point vibrational energy (Hartree): 0.208207
Internal energy at 0 K (Hartree): -351.142822
Internal energy at 298.15 K (Hartree): -351.134538
Enthalpy at 298.15 K (Hartree): -351.133593
Free energy at 298.15 K (Hartree): -351.175916
Heat capacity at 298.15 K (cal/mol K): 33.235
Atomization energy at 0 K (kcal/mol): -2207.6092924681
Atomization energy at 298.15 K (kcal/mol): -2222.8533686051
Atomization enthalpy at 298.15 K (kcal/mol): -2235.893633134
Atomization free energy at 298.15 K (kcal/mol): -2052.635277265