Molecule SMILES: OC1CC2CC(C#C)C12
Rotational constants A, B, C (GHz): 2.16996, 1.83077, 1.23217
Dipole moment mu (Debye): 1.9482
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 1060.8266
Zero-point vibrational energy (Hartree): 0.159358
Internal energy at 0 K (Hartree): -385.825884
Internal energy at 298.15 K (Hartree): -385.81769
Enthalpy at 298.15 K (Hartree): -385.816746
Free energy at 298.15 K (Hartree): -385.858465
Heat capacity at 298.15 K (cal/mol K): 32.674
Atomization energy at 0 K (kcal/mol): -1872.737232091
Atomization energy at 298.15 K (kcal/mol): -1884.4829455531
Atomization enthalpy at 298.15 K (kcal/mol): -1895.151853571
Atomization free energy at 298.15 K (kcal/mol): -1743.9272046431