Molecule SMILES: CC1CCC1(C)C1CC1
Rotational constants A, B, C (GHz): 2.47885, 1.17726, 1.15133
Dipole moment mu (Debye): 0.1357
Isotropic polarizability alpha (Bohr^3): 92.09
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3458
Electronic spatial extent r2 (Bohr^2): 1303.4823
Zero-point vibrational energy (Hartree): 0.228673
Internal energy at 0 K (Hartree): -352.34073
Internal energy at 298.15 K (Hartree): -352.330976
Enthalpy at 298.15 K (Hartree): -352.330032
Free energy at 298.15 K (Hartree): -352.374782
Heat capacity at 298.15 K (cal/mol K): 38.406
Atomization energy at 0 K (kcal/mol): -2331.4557237261
Atomization energy at 298.15 K (kcal/mol): -2347.5544671211
Atomization enthalpy at 298.15 K (kcal/mol): -2361.781351169
Atomization free energy at 298.15 K (kcal/mol): -2163.711900373