Molecule SMILES: CC1C2CCC1(C)CC2
Rotational constants A, B, C (GHz): 2.01138, 1.82975, 1.47663
Dipole moment mu (Debye): 0.0829
Isotropic polarizability alpha (Bohr^3): 90.61
HOMO energy (Hartree): -0.2791
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3529
Electronic spatial extent r2 (Bohr^2): 1103.4808
Zero-point vibrational energy (Hartree): 0.231981
Internal energy at 0 K (Hartree): -352.393836
Internal energy at 298.15 K (Hartree): -352.385226
Enthalpy at 298.15 K (Hartree): -352.384282
Free energy at 298.15 K (Hartree): -352.426097
Heat capacity at 298.15 K (cal/mol K): 35.671
Atomization energy at 0 K (kcal/mol): -2364.7802166801
Atomization energy at 298.15 K (kcal/mol): -2381.5968303711
Atomization enthalpy at 298.15 K (kcal/mol): -2395.823714419
Atomization free energy at 298.15 K (kcal/mol): -2195.9125247081