Molecule SMILES: C1C2C1C1C2CC11CC1
Rotational constants A, B, C (GHz): 3.35338, 1.46873, 1.323
Dipole moment mu (Debye): 0.2642
Isotropic polarizability alpha (Bohr^3): 85.32
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1058.415
Zero-point vibrational energy (Hartree): 0.184055
Internal energy at 0 K (Hartree): -349.884679
Internal energy at 298.15 K (Hartree): -349.877328
Enthalpy at 298.15 K (Hartree): -349.876384
Free energy at 298.15 K (Hartree): -349.916098
Heat capacity at 298.15 K (cal/mol K): 31.044
Atomization energy at 0 K (kcal/mol): -2045.964856595
Atomization energy at 298.15 K (kcal/mol): -2060.0172931411
Atomization enthalpy at 298.15 K (kcal/mol): -2071.872193169
Atomization free energy at 298.15 K (kcal/mol): -1903.310725589