Molecule SMILES: OC1CC2(CC12)C#C
Rotational constants A, B, C (GHz): 5.72482, 1.35132, 1.23318
Dipole moment mu (Debye): 1.3321
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 980.5819
Zero-point vibrational energy (Hartree): 0.129444
Internal energy at 0 K (Hartree): -346.539287
Internal energy at 298.15 K (Hartree): -346.531642
Enthalpy at 298.15 K (Hartree): -346.530698
Free energy at 298.15 K (Hartree): -346.570878
Heat capacity at 298.15 K (cal/mol K): 29.569
Atomization energy at 0 K (kcal/mol): -1597.08570608
Atomization energy at 298.15 K (kcal/mol): -1606.509636242
Atomization enthalpy at 298.15 K (kcal/mol): -1615.400183754
Atomization free energy at 298.15 K (kcal/mol): -1490.1525248991