Molecule SMILES: CC1(CC1)C#CC2CC2
Rotational constants A, B, C (GHz): 4.04926, 0.70708, 0.65981
Dipole moment mu (Debye): 0.1706
Isotropic polarizability alpha (Bohr^3): 95.7
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0535
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1802.1081
Zero-point vibrational energy (Hartree): 0.18153
Internal energy at 0 K (Hartree): -349.90879
Internal energy at 298.15 K (Hartree): -349.899069
Enthalpy at 298.15 K (Hartree): -349.898125
Free energy at 298.15 K (Hartree): -349.945044
Heat capacity at 298.15 K (cal/mol K): 36.004
Atomization energy at 0 K (kcal/mol): -2061.0947260941
Atomization energy at 298.15 K (kcal/mol): -2073.6599663101
Atomization enthalpy at 298.15 K (kcal/mol): -2085.514866338
Atomization free energy at 298.15 K (kcal/mol): -1921.4746011031