Molecule SMILES: CC1CC2(C1)C1CCC21
Rotational constants A, B, C (GHz): 4.22738, 1.00182, 0.96184
Dipole moment mu (Debye): 0.1641
Isotropic polarizability alpha (Bohr^3): 90.47
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0896
HOMO-LUMO gap (Hartree): 0.329
Electronic spatial extent r2 (Bohr^2): 1367.2909
Zero-point vibrational energy (Hartree): 0.206494
Internal energy at 0 K (Hartree): -351.119895
Internal energy at 298.15 K (Hartree): -351.111287
Enthalpy at 298.15 K (Hartree): -351.110342
Free energy at 298.15 K (Hartree): -351.153152
Heat capacity at 298.15 K (cal/mol K): 34.193
Atomization energy at 0 K (kcal/mol): -2193.222393625
Atomization energy at 298.15 K (kcal/mol): -2208.2631568461
Atomization enthalpy at 298.15 K (kcal/mol): -2221.303421375
Atomization free energy at 298.15 K (kcal/mol): -2038.350662389