Molecule SMILES: OC1C2CC(C#C)C12
Rotational constants A, B, C (GHz): 3.4473, 1.94705, 1.56927
Dipole moment mu (Debye): 1.5838
Isotropic polarizability alpha (Bohr^3): 69.73
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 845.2785
Zero-point vibrational energy (Hartree): 0.129858
Internal energy at 0 K (Hartree): -346.532542
Internal energy at 298.15 K (Hartree): -346.525039
Enthalpy at 298.15 K (Hartree): -346.524095
Free energy at 298.15 K (Hartree): -346.563956
Heat capacity at 298.15 K (cal/mol K): 28.966
Atomization energy at 0 K (kcal/mol): -1592.853157875
Atomization energy at 298.15 K (kcal/mol): -1602.366194315
Atomization enthalpy at 298.15 K (kcal/mol): -1611.256741827
Atomization free energy at 298.15 K (kcal/mol): -1485.808907601