Molecule SMILES: OC1C(C#C)C11CCC1
Rotational constants A, B, C (GHz): 2.73494, 1.2397, 1.11432
Dipole moment mu (Debye): 1.1199
Isotropic polarizability alpha (Bohr^3): 83
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1190.1822
Zero-point vibrational energy (Hartree): 0.157257
Internal energy at 0 K (Hartree): -385.827323
Internal energy at 298.15 K (Hartree): -385.818115
Enthalpy at 298.15 K (Hartree): -385.81717
Free energy at 298.15 K (Hartree): -385.861339
Heat capacity at 298.15 K (cal/mol K): 34.667
Atomization energy at 0 K (kcal/mol): -1873.640217542
Atomization energy at 298.15 K (kcal/mol): -1884.7496368781
Atomization enthalpy at 298.15 K (kcal/mol): -1895.417917387
Atomization free energy at 298.15 K (kcal/mol): -1745.730665509