Molecule SMILES: OC1C2CC3C2C13C#C
Rotational constants A, B, C (GHz): 2.85777, 1.57774, 1.23396
Dipole moment mu (Debye): 1.9252
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0419
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1033.3355
Zero-point vibrational energy (Hartree): 0.135454
Internal energy at 0 K (Hartree): -384.605125
Internal energy at 298.15 K (Hartree): -384.597317
Enthalpy at 298.15 K (Hartree): -384.596373
Free energy at 298.15 K (Hartree): -384.637061
Heat capacity at 298.15 K (cal/mol K): 31.1
Atomization energy at 0 K (kcal/mol): -1734.551592674
Atomization energy at 298.15 K (kcal/mol): -1744.762419122
Atomization enthalpy at 298.15 K (kcal/mol): -1754.24533513
Atomization free energy at 298.15 K (kcal/mol): -1618.7077836931