Molecule SMILES: OC1CC2C(C#C)C12
Rotational constants A, B, C (GHz): 2.98027, 2.14763, 1.63188
Dipole moment mu (Debye): 1.7584
Isotropic polarizability alpha (Bohr^3): 69.9
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 831.3719
Zero-point vibrational energy (Hartree): 0.130263
Internal energy at 0 K (Hartree): -346.537722
Internal energy at 298.15 K (Hartree): -346.530464
Enthalpy at 298.15 K (Hartree): -346.52952
Free energy at 298.15 K (Hartree): -346.568826
Heat capacity at 298.15 K (cal/mol K): 28.649
Atomization energy at 0 K (kcal/mol): -1596.103654495
Atomization energy at 298.15 K (kcal/mol): -1605.7704306401
Atomization enthalpy at 298.15 K (kcal/mol): -1614.660978152
Atomization free energy at 298.15 K (kcal/mol): -1488.864876431