Molecule SMILES: CC1CC(=CC1C)C#C
Rotational constants A, B, C (GHz): 3.24835, 1.0461, 0.86644
Dipole moment mu (Debye): 0.8211
Isotropic polarizability alpha (Bohr^3): 95.1
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1398.9726
Zero-point vibrational energy (Hartree): 0.181608
Internal energy at 0 K (Hartree): -349.950003
Internal energy at 298.15 K (Hartree): -349.940571
Enthalpy at 298.15 K (Hartree): -349.939627
Free energy at 298.15 K (Hartree): -349.983817
Heat capacity at 298.15 K (cal/mol K): 36.337
Atomization energy at 0 K (kcal/mol): -2086.956254511
Atomization energy at 298.15 K (kcal/mol): -2099.7028448281
Atomization enthalpy at 298.15 K (kcal/mol): -2111.557744856
Atomization free energy at 298.15 K (kcal/mol): -1945.80500756