Molecule SMILES: CCCC1(CC1)C2CC2
Rotational constants A, B, C (GHz): 2.24828, 1.06918, 0.83364
Dipole moment mu (Debye): 0.1403
Isotropic polarizability alpha (Bohr^3): 93.03
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0908
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 1539.4289
Zero-point vibrational energy (Hartree): 0.228629
Internal energy at 0 K (Hartree): -352.332284
Internal energy at 298.15 K (Hartree): -352.322183
Enthalpy at 298.15 K (Hartree): -352.321239
Free energy at 298.15 K (Hartree): -352.367725
Heat capacity at 298.15 K (cal/mol K): 38.6
Atomization energy at 0 K (kcal/mol): -2326.1557827121
Atomization energy at 298.15 K (kcal/mol): -2342.0367804841
Atomization enthalpy at 298.15 K (kcal/mol): -2356.263664532
Atomization free energy at 298.15 K (kcal/mol): -2159.2835693601