Molecule SMILES: CCC1C2C3CCC1C23
Rotational constants A, B, C (GHz): 2.82678, 1.35107, 1.25271
Dipole moment mu (Debye): 0.1988
Isotropic polarizability alpha (Bohr^3): 87.87
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3327
Electronic spatial extent r2 (Bohr^2): 1168.7786
Zero-point vibrational energy (Hartree): 0.208476
Internal energy at 0 K (Hartree): -351.143868
Internal energy at 298.15 K (Hartree): -351.13577
Enthalpy at 298.15 K (Hartree): -351.134826
Free energy at 298.15 K (Hartree): -351.176474
Heat capacity at 298.15 K (cal/mol K): 32.769
Atomization energy at 0 K (kcal/mol): -2208.265666882
Atomization energy at 298.15 K (kcal/mol): -2223.6264596931
Atomization enthalpy at 298.15 K (kcal/mol): -2236.667351731
Atomization free energy at 298.15 K (kcal/mol): -2052.985427287