Molecule SMILES: CCC1C2CC2(C)C1C
Rotational constants A, B, C (GHz): 2.62638, 1.17993, 0.96606
Dipole moment mu (Debye): 0.2924
Isotropic polarizability alpha (Bohr^3): 92.95
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 1391.9744
Zero-point vibrational energy (Hartree): 0.228117
Internal energy at 0 K (Hartree): -352.343486
Internal energy at 298.15 K (Hartree): -352.333298
Enthalpy at 298.15 K (Hartree): -352.332354
Free energy at 298.15 K (Hartree): -352.378073
Heat capacity at 298.15 K (cal/mol K): 39.049
Atomization energy at 0 K (kcal/mol): -2333.18513853
Atomization energy at 298.15 K (kcal/mol): -2349.0115430191
Atomization enthalpy at 298.15 K (kcal/mol): -2363.238427067
Atomization free energy at 298.15 K (kcal/mol): -2165.777032492