Molecule SMILES: CC1C(C)C(C#C)C1C
Rotational constants A, B, C (GHz): 2.44361, 1.30866, 1.07578
Dipole moment mu (Debye): 0.7748
Isotropic polarizability alpha (Bohr^3): 90.98
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0523
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1261.1977
Zero-point vibrational energy (Hartree): 0.203618
Internal energy at 0 K (Hartree): -351.122243
Internal energy at 298.15 K (Hartree): -351.111902
Enthalpy at 298.15 K (Hartree): -351.110958
Free energy at 298.15 K (Hartree): -351.156827
Heat capacity at 298.15 K (cal/mol K): 39.387
Atomization energy at 0 K (kcal/mol): -2194.6957847571
Atomization energy at 298.15 K (kcal/mol): -2208.6490748811
Atomization enthalpy at 298.15 K (kcal/mol): -2221.689966919
Atomization free energy at 298.15 K (kcal/mol): -2040.6567579641