Molecule SMILES: CC1CCC2(CC12)C#C
Rotational constants A, B, C (GHz): 3.62384, 1.12392, 0.99987
Dipole moment mu (Debye): 0.9935
Isotropic polarizability alpha (Bohr^3): 89.82
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0537
HOMO-LUMO gap (Hartree): 0.2872
Electronic spatial extent r2 (Bohr^2): 1273.1253
Zero-point vibrational energy (Hartree): 0.182735
Internal energy at 0 K (Hartree): -349.93462
Internal energy at 298.15 K (Hartree): -349.92586
Enthalpy at 298.15 K (Hartree): -349.924916
Free energy at 298.15 K (Hartree): -349.967495
Heat capacity at 298.15 K (cal/mol K): 34.909
Atomization energy at 0 K (kcal/mol): -2077.303283564
Atomization energy at 298.15 K (kcal/mol): -2090.4715599291
Atomization enthalpy at 298.15 K (kcal/mol): -2102.326459957
Atomization free energy at 298.15 K (kcal/mol): -1935.562805662