Molecule SMILES: CC1CCC1(C)C#C
Rotational constants A, B, C (GHz): 2.7782, 1.65294, 1.48732
Dipole moment mu (Debye): 0.7034
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.053
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 1000.0329
Zero-point vibrational energy (Hartree): 0.175335
Internal energy at 0 K (Hartree): -311.835494
Internal energy at 298.15 K (Hartree): -311.826598
Enthalpy at 298.15 K (Hartree): -311.825653
Free energy at 298.15 K (Hartree): -311.86816
Heat capacity at 298.15 K (cal/mol K): 34.215
Atomization energy at 0 K (kcal/mol): -1918.948877378
Atomization energy at 298.15 K (kcal/mol): -1931.142632266
Atomization enthalpy at 298.15 K (kcal/mol): -1942.404536289
Atomization free energy at 298.15 K (kcal/mol): -1786.2043685