Molecule SMILES: CC1(C2CC2)C2CC1C2
Rotational constants A, B, C (GHz): 2.91675, 1.45758, 1.15933
Dipole moment mu (Debye): 0.1858
Isotropic polarizability alpha (Bohr^3): 89.27
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): 0.0917
HOMO-LUMO gap (Hartree): 0.3596
Electronic spatial extent r2 (Bohr^2): 1162.2229
Zero-point vibrational energy (Hartree): 0.206932
Internal energy at 0 K (Hartree): -351.082492
Internal energy at 298.15 K (Hartree): -351.074141
Enthalpy at 298.15 K (Hartree): -351.073196
Free energy at 298.15 K (Hartree): -351.115153
Heat capacity at 298.15 K (cal/mol K): 34.073
Atomization energy at 0 K (kcal/mol): -2169.751674498
Atomization energy at 298.15 K (kcal/mol): -2184.9537075321
Atomization enthalpy at 298.15 K (kcal/mol): -2197.993972061
Atomization free energy at 298.15 K (kcal/mol): -2014.5059478981