Molecule SMILES: CCC1C2C1C1CC2C1
Rotational constants A, B, C (GHz): 4.23739, 1.02203, 0.99204
Dipole moment mu (Debye): 0.0833
Isotropic polarizability alpha (Bohr^3): 89.61
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0991
HOMO-LUMO gap (Hartree): 0.3441
Electronic spatial extent r2 (Bohr^2): 1341.9383
Zero-point vibrational energy (Hartree): 0.20838
Internal energy at 0 K (Hartree): -351.122854
Internal energy at 298.15 K (Hartree): -351.114885
Enthalpy at 298.15 K (Hartree): -351.113941
Free energy at 298.15 K (Hartree): -351.155356
Heat capacity at 298.15 K (cal/mol K): 32.675
Atomization energy at 0 K (kcal/mol): -2195.0791927561
Atomization energy at 298.15 K (kcal/mol): -2210.5209342281
Atomization enthalpy at 298.15 K (kcal/mol): -2223.561826266
Atomization free energy at 298.15 K (kcal/mol): -2039.733692225