Molecule SMILES: OC1CC2CC12C#C
Rotational constants A, B, C (GHz): 3.31133, 1.78589, 1.45461
Dipole moment mu (Debye): 1.8053
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0397
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 902.3976
Zero-point vibrational energy (Hartree): 0.129312
Internal energy at 0 K (Hartree): -346.539402
Internal energy at 298.15 K (Hartree): -346.531694
Enthalpy at 298.15 K (Hartree): -346.53075
Free energy at 298.15 K (Hartree): -346.571064
Heat capacity at 298.15 K (cal/mol K): 29.687
Atomization energy at 0 K (kcal/mol): -1597.157869615
Atomization energy at 298.15 K (kcal/mol): -1606.54226671
Atomization enthalpy at 298.15 K (kcal/mol): -1615.432814222
Atomization free energy at 298.15 K (kcal/mol): -1490.269241573