Molecule SMILES: CC1CC(C#C)C1C
Rotational constants A, B, C (GHz): 3.90461, 1.3962, 1.19213
Dipole moment mu (Debye): 0.8372
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0518
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1082.5795
Zero-point vibrational energy (Hartree): 0.175569
Internal energy at 0 K (Hartree): -311.834821
Internal energy at 298.15 K (Hartree): -311.825929
Enthalpy at 298.15 K (Hartree): -311.824985
Free energy at 298.15 K (Hartree): -311.867786
Heat capacity at 298.15 K (cal/mol K): 33.794
Atomization energy at 0 K (kcal/mol): -1918.526563821
Atomization energy at 298.15 K (kcal/mol): -1930.722828745
Atomization enthalpy at 298.15 K (kcal/mol): -1941.985360277
Atomization free energy at 298.15 K (kcal/mol): -1785.9696801341