Molecule SMILES: C1CC2CC1CCCC2
Rotational constants A, B, C (GHz): 2.12061, 1.81488, 1.36571
Dipole moment mu (Debye): 0.051
Isotropic polarizability alpha (Bohr^3): 90.12
HOMO energy (Hartree): -0.2839
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3541
Electronic spatial extent r2 (Bohr^2): 1111.4055
Zero-point vibrational energy (Hartree): 0.234752
Internal energy at 0 K (Hartree): -352.391212
Internal energy at 298.15 K (Hartree): -352.38338
Enthalpy at 298.15 K (Hartree): -352.382436
Free energy at 298.15 K (Hartree): -352.423043
Heat capacity at 298.15 K (cal/mol K): 33.035
Atomization energy at 0 K (kcal/mol): -2363.133633064
Atomization energy at 298.15 K (kcal/mol): -2380.4384487571
Atomization enthalpy at 298.15 K (kcal/mol): -2394.665332805
Atomization free energy at 298.15 K (kcal/mol): -2193.9961122221