Molecule SMILES: CC1CC2(C1)CC(C)C2
Rotational constants A, B, C (GHz): 4.95739, 0.80512, 0.8048
Dipole moment mu (Debye): 0.1001
Isotropic polarizability alpha (Bohr^3): 94.11
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3496
Electronic spatial extent r2 (Bohr^2): 1610.935
Zero-point vibrational energy (Hartree): 0.228767
Internal energy at 0 K (Hartree): -352.349247
Internal energy at 298.15 K (Hartree): -352.339665
Enthalpy at 298.15 K (Hartree): -352.338721
Free energy at 298.15 K (Hartree): -352.383547
Heat capacity at 298.15 K (cal/mol K): 37.559
Atomization energy at 0 K (kcal/mol): -2336.800217879
Atomization energy at 298.15 K (kcal/mol): -2353.0068928221
Atomization enthalpy at 298.15 K (kcal/mol): -2367.23377687
Atomization free energy at 298.15 K (kcal/mol): -2169.2120167581