Molecule SMILES: CCC1C2C3CC1CC23
Rotational constants A, B, C (GHz): 3.2616, 1.29744, 1.24884
Dipole moment mu (Debye): 0.0625
Isotropic polarizability alpha (Bohr^3): 87.44
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.345
Electronic spatial extent r2 (Bohr^2): 1160.8435
Zero-point vibrational energy (Hartree): 0.209348
Internal energy at 0 K (Hartree): -351.17626
Internal energy at 298.15 K (Hartree): -351.168518
Enthalpy at 298.15 K (Hartree): -351.167574
Free energy at 298.15 K (Hartree): -351.208452
Heat capacity at 298.15 K (cal/mol K): 32.022
Atomization energy at 0 K (kcal/mol): -2228.5919384101
Atomization energy at 298.15 K (kcal/mol): -2244.1761244251
Atomization enthalpy at 298.15 K (kcal/mol): -2257.217016463
Atomization free energy at 298.15 K (kcal/mol): -2073.0519100891